ethane;[(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;prop-1-ene

C31H50O3 — CID 145122489

IUPACethane;[(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;prop-1-ene
SMILESC=C(/C=C\C(=C)C(C)/C(=C\C(C)CC)CC)C(=C)/C=C(/CCOC=O)C(=C)OC.C=CC.CC
InChIInChI=1S/C26H38O3.C3H6.C2H6/c1-10-19(3)16-25(11-2)23(7)21(5)13-12-20(4)22(6)17-26(24(8)28-9)14-15-29-18-27;1-3-2;1-2/h12-13,16-19,23H,4-6,8,10-11,14-15H2,1-3,7,9H3;3H,1H2,2H3;1-2H3/b13-12-,25-16-,26-17-;;
InChIKeyUPRPPWTWUUYRKH-XPTMWHENSA-N
MW470.74 g/mol
LogP9.10
Rot. Bonds15

About ethane;[(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;prop-1-ene

ethane;[(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;prop-1-ene (PubChem CID 145122489) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is ethane;[(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;prop-1-ene.

Molecular Properties

Compound Nameethane;[(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;prop-1-ene
PubChem CID145122489
Molecular FormulaC31H50O3
Molecular Weight470.74 g/mol
Exact Mass470.38
IUPAC Nameethane;[(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;prop-1-ene
SMILESC=C(/C=C\C(=C)C(C)/C(=C\C(C)CC)CC)C(=C)/C=C(/CCOC=O)C(=C)OC.C=CC.CC
InChIInChI=1S/C26H38O3.C3H6.C2H6/c1-10-19(3)16-25(11-2)23(7)21(5)13-12-20(4)22(6)17-26(24(8)28-9)14-15-29-18-27;1-3-2;1-2/h12-13,16-19,23H,4-6,8,10-11,14-15H2,1-3,7,9H3;3H,1H2,2H3;1-2H3/b13-12-,25-16-,26-17-;;
InChIKeyUPRPPWTWUUYRKH-XPTMWHENSA-N
XLogP9.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;[(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;prop-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;[(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;prop-1-ene?
The IUPAC name of ethane;[(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;prop-1-ene (CID 145122489) is ethane;[(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;prop-1-ene.
What is the SMILES notation for ethane;[(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;prop-1-ene?
The canonical SMILES for ethane;[(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;prop-1-ene is C=C(/C=C\C(=C)C(C)/C(=C\C(C)CC)CC)C(=C)/C=C(/CCOC=O)C(=C)OC.C=CC.CC.
What is the InChIKey of ethane;[(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;prop-1-ene?
The InChIKey is UPRPPWTWUUYRKH-XPTMWHENSA-N. The full InChI is InChI=1S/C26H38O3.C3H6.C2H6/c1-10-19(3)16-25(11-2)23(7)21(5)13-12-20(4)22(6)17-26(24(8)28-9)14-15-29-18-27;1-3-2;1-2/h12-13,16-19,23H,4-6,8,10-11,14-15H2,1-3,7,9H3;3H,1H2,2H3;1-2H3/b13-12-,25-16-,26-17-;;.
What are the key properties of ethane;[(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;prop-1-ene?
ethane;[(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;prop-1-ene has a molecular weight of 470.74 g/mol, XLogP of 9.10, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;prop-1-ene is sourced from PubChem (CID 145122489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).