2-[2-bromoethoxy(tetradecoxy)phosphoryl]oxyethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethane

C42H76BrO6P — CID 144620340

IUPAC2-[2-bromoethoxy(tetradecoxy)phosphoryl]oxyethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethane
SMILESCC.CC.CCCCCCCCCCCCCCOP(=O)(OCCBr)OCCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C38H64BrO6P.2C2H6/c1-7-8-9-10-11-12-13-14-15-16-17-18-28-43-46(41,44-29-27-39)45-31-30-42-37(40)32-34(3)22-19-21-33(2)24-25-36-35(4)23-20-26-38(36,5)6;2*1-2/h19,21-22,24-25,32H,7-18,20,23,26-31H2,1-6H3;2*1-2H3/b22-19+,25-24+,33-21+,34-32+;;
InChIKeyYLMASLSWBMBGQS-YRYVWPLYSA-N
MW787.94 g/mol
LogP14.37
Rot. Bonds26

About 2-[2-bromoethoxy(tetradecoxy)phosphoryl]oxyethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethane

2-[2-bromoethoxy(tetradecoxy)phosphoryl]oxyethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethane (PubChem CID 144620340) has the molecular formula C42H76BrO6P and a molecular weight of 787.94 g/mol. Its IUPAC name is 2-[2-bromoethoxy(tetradecoxy)phosphoryl]oxyethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethane.

Molecular Properties

Compound Name2-[2-bromoethoxy(tetradecoxy)phosphoryl]oxyethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethane
PubChem CID144620340
Molecular FormulaC42H76BrO6P
Molecular Weight787.94 g/mol
Exact Mass786.46
IUPAC Name2-[2-bromoethoxy(tetradecoxy)phosphoryl]oxyethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethane
SMILESCC.CC.CCCCCCCCCCCCCCOP(=O)(OCCBr)OCCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C38H64BrO6P.2C2H6/c1-7-8-9-10-11-12-13-14-15-16-17-18-28-43-46(41,44-29-27-39)45-31-30-42-37(40)32-34(3)22-19-21-33(2)24-25-36-35(4)23-20-26-38(36,5)6;2*1-2/h19,21-22,24-25,32H,7-18,20,23,26-31H2,1-6H3;2*1-2H3/b22-19+,25-24+,33-21+,34-32+;;
InChIKeyYLMASLSWBMBGQS-YRYVWPLYSA-N
XLogP14.37
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.94
LogP ≤ 514.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

butyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10450945
8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 78115635
2-(diethylamino)ethyl (6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 87392953
amino (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 175600575
2-methylpropyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10316249
(2E,4E,6E,8E)-N-hexadecyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 11785768
2-[(1E,3Z,5E,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 90476788
2-[[(2R)-2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 45103952
3-[(2E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-2,2-dimethylpropanoic acid
CID 173293809
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] tetradecanoate
CID 10051544
[(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenyl] tetradecanoate
CID 102027555
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydron
CID 87908258

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromoethoxy(tetradecoxy)phosphoryl]oxyethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethane?
The IUPAC name of 2-[2-bromoethoxy(tetradecoxy)phosphoryl]oxyethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethane (CID 144620340) is 2-[2-bromoethoxy(tetradecoxy)phosphoryl]oxyethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethane.
What is the SMILES notation for 2-[2-bromoethoxy(tetradecoxy)phosphoryl]oxyethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethane?
The canonical SMILES for 2-[2-bromoethoxy(tetradecoxy)phosphoryl]oxyethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethane is CC.CC.CCCCCCCCCCCCCCOP(=O)(OCCBr)OCCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of 2-[2-bromoethoxy(tetradecoxy)phosphoryl]oxyethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethane?
The InChIKey is YLMASLSWBMBGQS-YRYVWPLYSA-N. The full InChI is InChI=1S/C38H64BrO6P.2C2H6/c1-7-8-9-10-11-12-13-14-15-16-17-18-28-43-46(41,44-29-27-39)45-31-30-42-37(40)32-34(3)22-19-21-33(2)24-25-36-35(4)23-20-26-38(36,5)6;2*1-2/h19,21-22,24-25,32H,7-18,20,23,26-31H2,1-6H3;2*1-2H3/b22-19+,25-24+,33-21+,34-32+;;.
What are the key properties of 2-[2-bromoethoxy(tetradecoxy)phosphoryl]oxyethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethane?
2-[2-bromoethoxy(tetradecoxy)phosphoryl]oxyethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethane has a molecular weight of 787.94 g/mol, XLogP of 14.37, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromoethoxy(tetradecoxy)phosphoryl]oxyethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethane is sourced from PubChem (CID 144620340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).