ethyl 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-hydroxypropanoate

C25H37NO4 — CID 44592752

IUPACethyl 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-hydroxypropanoate
SMILESCCOC(=O)C(CO)NC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C25H37NO4/c1-7-30-24(29)22(17-27)26-23(28)16-19(3)11-8-10-18(2)13-14-21-20(4)12-9-15-25(21,5)6/h8,10-11,13-14,16,22,27H,7,9,12,15,17H2,1-6H3,(H,26,28)/b11-8+,14-13+,18-10+,19-16+
InChIKeyMTNUSKFERXRZPJ-DXJCHIHNSA-N
MW415.57 g/mol
LogP4.56
Rot. Bonds9

About ethyl 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-hydroxypropanoate

ethyl 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-hydroxypropanoate (PubChem CID 44592752) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is ethyl 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-hydroxypropanoate
PubChem CID44592752
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Nameethyl 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-hydroxypropanoate
SMILESCCOC(=O)C(CO)NC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C25H37NO4/c1-7-30-24(29)22(17-27)26-23(28)16-19(3)11-8-10-18(2)13-14-21-20(4)12-9-15-25(21,5)6/h8,10-11,13-14,16,22,27H,7,9,12,15,17H2,1-6H3,(H,26,28)/b11-8+,14-13+,18-10+,19-16+
InChIKeyMTNUSKFERXRZPJ-DXJCHIHNSA-N
XLogP4.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-hydroxypropanoate with MolForge

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Related Compounds

(2R)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxo-3-propoxypropane-1-sulfonic acid
CID 58619771
methyl 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoate
CID 11617948
(2R)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-methoxy-3-oxopropane-1-sulfonic acid
CID 58619769
(2R)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfanylpropanoic acid
CID 15015799
4-amino-3-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-oxobutane-1-sulfonic acid
CID 11754199
(2R)-3-amino-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxopropane-1-sulfonic acid
CID 58619773
(2S)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentanoic acid
CID 6505333
2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-sulfobutanoic acid
CID 10096052
2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid
CID 10051401
(2R)-2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfinopropanoic acid
CID 90955789
butyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10450945
(2S)-2-[[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phenylpropanoic acid
CID 90477858

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-hydroxypropanoate?
The IUPAC name of ethyl 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-hydroxypropanoate (CID 44592752) is ethyl 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for ethyl 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for ethyl 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-hydroxypropanoate is CCOC(=O)C(CO)NC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of ethyl 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-hydroxypropanoate?
The InChIKey is MTNUSKFERXRZPJ-DXJCHIHNSA-N. The full InChI is InChI=1S/C25H37NO4/c1-7-30-24(29)22(17-27)26-23(28)16-19(3)11-8-10-18(2)13-14-21-20(4)12-9-15-25(21,5)6/h8,10-11,13-14,16,22,27H,7,9,12,15,17H2,1-6H3,(H,26,28)/b11-8+,14-13+,18-10+,19-16+.
What are the key properties of ethyl 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-hydroxypropanoate?
ethyl 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-hydroxypropanoate has a molecular weight of 415.57 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 44592752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).