ethane;[(3E,7Z)-7-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-trien-3-yl] formate;prop-1-ene

C28H46O3 — CID 145121916

IUPACethane;[(3E,7Z)-7-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-trien-3-yl] formate;prop-1-ene
SMILESC=C(/C=C(\OC=O)C(=C)OC)C(=C)/C(=C\C(=C)C(C)CCC(C)C)CC.C=CC.CC
InChIInChI=1S/C23H34O3.C3H6.C2H6/c1-10-22(13-18(5)17(4)12-11-16(2)3)20(7)19(6)14-23(26-15-24)21(8)25-9;1-3-2;1-2/h13-17H,5-8,10-12H2,1-4,9H3;3H,1H2,2H3;1-2H3/b22-13-,23-14+;;
InChIKeyWKBWKZSADYIPDS-NCEBCISWSA-N
MW430.67 g/mol
LogP8.50
Rot. Bonds13

About ethane;[(3E,7Z)-7-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-trien-3-yl] formate;prop-1-ene

ethane;[(3E,7Z)-7-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-trien-3-yl] formate;prop-1-ene (PubChem CID 145121916) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is ethane;[(3E,7Z)-7-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-trien-3-yl] formate;prop-1-ene.

Molecular Properties

Compound Nameethane;[(3E,7Z)-7-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-trien-3-yl] formate;prop-1-ene
PubChem CID145121916
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
IUPAC Nameethane;[(3E,7Z)-7-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-trien-3-yl] formate;prop-1-ene
SMILESC=C(/C=C(\OC=O)C(=C)OC)C(=C)/C(=C\C(=C)C(C)CCC(C)C)CC.C=CC.CC
InChIInChI=1S/C23H34O3.C3H6.C2H6/c1-10-22(13-18(5)17(4)12-11-16(2)3)20(7)19(6)14-23(26-15-24)21(8)25-9;1-3-2;1-2/h13-17H,5-8,10-12H2,1-4,9H3;3H,1H2,2H3;1-2H3/b22-13-,23-14+;;
InChIKeyWKBWKZSADYIPDS-NCEBCISWSA-N
XLogP8.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 58.50
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;[(3E,7Z)-7-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-trien-3-yl] formate;prop-1-ene?
The IUPAC name of ethane;[(3E,7Z)-7-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-trien-3-yl] formate;prop-1-ene (CID 145121916) is ethane;[(3E,7Z)-7-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-trien-3-yl] formate;prop-1-ene.
What is the SMILES notation for ethane;[(3E,7Z)-7-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-trien-3-yl] formate;prop-1-ene?
The canonical SMILES for ethane;[(3E,7Z)-7-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-trien-3-yl] formate;prop-1-ene is C=C(/C=C(\OC=O)C(=C)OC)C(=C)/C(=C\C(=C)C(C)CCC(C)C)CC.C=CC.CC.
What is the InChIKey of ethane;[(3E,7Z)-7-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-trien-3-yl] formate;prop-1-ene?
The InChIKey is WKBWKZSADYIPDS-NCEBCISWSA-N. The full InChI is InChI=1S/C23H34O3.C3H6.C2H6/c1-10-22(13-18(5)17(4)12-11-16(2)3)20(7)19(6)14-23(26-15-24)21(8)25-9;1-3-2;1-2/h13-17H,5-8,10-12H2,1-4,9H3;3H,1H2,2H3;1-2H3/b22-13-,23-14+;;.
What are the key properties of ethane;[(3E,7Z)-7-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-trien-3-yl] formate;prop-1-ene?
ethane;[(3E,7Z)-7-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-trien-3-yl] formate;prop-1-ene has a molecular weight of 430.67 g/mol, XLogP of 8.50, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(3E,7Z)-7-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-trien-3-yl] formate;prop-1-ene is sourced from PubChem (CID 145121916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).