ethane;1-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,5,5-trimethyl-2-[(Z)-prop-1-enyl]cyclopentene;methanamine;(3E)-3-methoxyhexa-1,3,5-triene

C30H49NO — CID 144746919

IUPACethane;1-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,5,5-trimethyl-2-[(Z)-prop-1-enyl]cyclopentene;methanamine;(3E)-3-methoxyhexa-1,3,5-triene
SMILESC=C/C=C(\C=C)OC.C=C/C=C\C(=C/C)C1(C)CC(C)(C)C(C=C)=C1/C=C\C.CC.CN
InChIInChI=1S/C20H28.C7H10O.C2H6.CH5N/c1-8-12-14-16(10-3)20(7)15-19(5,6)17(11-4)18(20)13-9-2;1-4-6-7(5-2)8-3;2*1-2/h8-14H,1,4,15H2,2-3,5-7H3;4-6H,1-2H2,3H3;1-2H3;2H2,1H3/b13-9-,14-12-,16-10+;7-6+;;
InChIKeyOQQGTDKQKCCUKC-QIJYXNKUSA-N
MW439.73 g/mol
LogP8.66
Rot. Bonds8

About ethane;1-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,5,5-trimethyl-2-[(Z)-prop-1-enyl]cyclopentene;methanamine;(3E)-3-methoxyhexa-1,3,5-triene

ethane;1-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,5,5-trimethyl-2-[(Z)-prop-1-enyl]cyclopentene;methanamine;(3E)-3-methoxyhexa-1,3,5-triene (PubChem CID 144746919) has the molecular formula C30H49NO and a molecular weight of 439.73 g/mol. Its IUPAC name is ethane;1-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,5,5-trimethyl-2-[(Z)-prop-1-enyl]cyclopentene;methanamine;(3E)-3-methoxyhexa-1,3,5-triene.

Molecular Properties

Compound Nameethane;1-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,5,5-trimethyl-2-[(Z)-prop-1-enyl]cyclopentene;methanamine;(3E)-3-methoxyhexa-1,3,5-triene
PubChem CID144746919
Molecular FormulaC30H49NO
Molecular Weight439.73 g/mol
Exact Mass439.38
IUPAC Nameethane;1-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,5,5-trimethyl-2-[(Z)-prop-1-enyl]cyclopentene;methanamine;(3E)-3-methoxyhexa-1,3,5-triene
SMILESC=C/C=C(\C=C)OC.C=C/C=C\C(=C/C)C1(C)CC(C)(C)C(C=C)=C1/C=C\C.CC.CN
InChIInChI=1S/C20H28.C7H10O.C2H6.CH5N/c1-8-12-14-16(10-3)20(7)15-19(5,6)17(11-4)18(20)13-9-2;1-4-6-7(5-2)8-3;2*1-2/h8-14H,1,4,15H2,2-3,5-7H3;4-6H,1-2H2,3H3;1-2H3;2H2,1H3/b13-9-,14-12-,16-10+;7-6+;;
InChIKeyOQQGTDKQKCCUKC-QIJYXNKUSA-N
XLogP8.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.73
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;1-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,5,5-trimethyl-2-[(Z)-prop-1-enyl]cyclopentene;methanamine;(3E)-3-methoxyhexa-1,3,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,5,5-trimethyl-2-[(Z)-prop-1-enyl]cyclopentene;methanamine;(3E)-3-methoxyhexa-1,3,5-triene?
The IUPAC name of ethane;1-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,5,5-trimethyl-2-[(Z)-prop-1-enyl]cyclopentene;methanamine;(3E)-3-methoxyhexa-1,3,5-triene (CID 144746919) is ethane;1-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,5,5-trimethyl-2-[(Z)-prop-1-enyl]cyclopentene;methanamine;(3E)-3-methoxyhexa-1,3,5-triene.
What is the SMILES notation for ethane;1-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,5,5-trimethyl-2-[(Z)-prop-1-enyl]cyclopentene;methanamine;(3E)-3-methoxyhexa-1,3,5-triene?
The canonical SMILES for ethane;1-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,5,5-trimethyl-2-[(Z)-prop-1-enyl]cyclopentene;methanamine;(3E)-3-methoxyhexa-1,3,5-triene is C=C/C=C(\C=C)OC.C=C/C=C\C(=C/C)C1(C)CC(C)(C)C(C=C)=C1/C=C\C.CC.CN.
What is the InChIKey of ethane;1-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,5,5-trimethyl-2-[(Z)-prop-1-enyl]cyclopentene;methanamine;(3E)-3-methoxyhexa-1,3,5-triene?
The InChIKey is OQQGTDKQKCCUKC-QIJYXNKUSA-N. The full InChI is InChI=1S/C20H28.C7H10O.C2H6.CH5N/c1-8-12-14-16(10-3)20(7)15-19(5,6)17(11-4)18(20)13-9-2;1-4-6-7(5-2)8-3;2*1-2/h8-14H,1,4,15H2,2-3,5-7H3;4-6H,1-2H2,3H3;1-2H3;2H2,1H3/b13-9-,14-12-,16-10+;7-6+;;.
What are the key properties of ethane;1-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,5,5-trimethyl-2-[(Z)-prop-1-enyl]cyclopentene;methanamine;(3E)-3-methoxyhexa-1,3,5-triene?
ethane;1-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,5,5-trimethyl-2-[(Z)-prop-1-enyl]cyclopentene;methanamine;(3E)-3-methoxyhexa-1,3,5-triene has a molecular weight of 439.73 g/mol, XLogP of 8.66, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,5,5-trimethyl-2-[(Z)-prop-1-enyl]cyclopentene;methanamine;(3E)-3-methoxyhexa-1,3,5-triene is sourced from PubChem (CID 144746919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).