ethane;[(2E,5Z)-2-(2-methoxyprop-2-enylidene)-7-methyl-3,4-dimethylideneocta-5,7-dienyl] formate;prop-1-ene

C21H32O3 — CID 145122592

IUPACethane;[(2E,5Z)-2-(2-methoxyprop-2-enylidene)-7-methyl-3,4-dimethylideneocta-5,7-dienyl] formate;prop-1-ene
SMILESC=C(C)/C=C\C(=C)C(=C)/C(=C\C(=C)OC)COC=O.C=CC.CC
InChIInChI=1S/C16H20O3.C3H6.C2H6/c1-12(2)7-8-13(3)15(5)16(10-19-11-17)9-14(4)18-6;1-3-2;1-2/h7-9,11H,1,3-5,10H2,2,6H3;3H,1H2,2H3;1-2H3/b8-7-,16-9-;;
InChIKeyHETKIBXDJBPOKS-CVXSJGSXSA-N
MW332.48 g/mol
LogP5.71
Rot. Bonds9

About ethane;[(2E,5Z)-2-(2-methoxyprop-2-enylidene)-7-methyl-3,4-dimethylideneocta-5,7-dienyl] formate;prop-1-ene

ethane;[(2E,5Z)-2-(2-methoxyprop-2-enylidene)-7-methyl-3,4-dimethylideneocta-5,7-dienyl] formate;prop-1-ene (PubChem CID 145122592) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is ethane;[(2E,5Z)-2-(2-methoxyprop-2-enylidene)-7-methyl-3,4-dimethylideneocta-5,7-dienyl] formate;prop-1-ene.

Molecular Properties

Compound Nameethane;[(2E,5Z)-2-(2-methoxyprop-2-enylidene)-7-methyl-3,4-dimethylideneocta-5,7-dienyl] formate;prop-1-ene
PubChem CID145122592
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Nameethane;[(2E,5Z)-2-(2-methoxyprop-2-enylidene)-7-methyl-3,4-dimethylideneocta-5,7-dienyl] formate;prop-1-ene
SMILESC=C(C)/C=C\C(=C)C(=C)/C(=C\C(=C)OC)COC=O.C=CC.CC
InChIInChI=1S/C16H20O3.C3H6.C2H6/c1-12(2)7-8-13(3)15(5)16(10-19-11-17)9-14(4)18-6;1-3-2;1-2/h7-9,11H,1,3-5,10H2,2,6H3;3H,1H2,2H3;1-2H3/b8-7-,16-9-;;
InChIKeyHETKIBXDJBPOKS-CVXSJGSXSA-N
XLogP5.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.71
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;[(2E,5Z)-2-(2-methoxyprop-2-enylidene)-7-methyl-3,4-dimethylideneocta-5,7-dienyl] formate;prop-1-ene?
The IUPAC name of ethane;[(2E,5Z)-2-(2-methoxyprop-2-enylidene)-7-methyl-3,4-dimethylideneocta-5,7-dienyl] formate;prop-1-ene (CID 145122592) is ethane;[(2E,5Z)-2-(2-methoxyprop-2-enylidene)-7-methyl-3,4-dimethylideneocta-5,7-dienyl] formate;prop-1-ene.
What is the SMILES notation for ethane;[(2E,5Z)-2-(2-methoxyprop-2-enylidene)-7-methyl-3,4-dimethylideneocta-5,7-dienyl] formate;prop-1-ene?
The canonical SMILES for ethane;[(2E,5Z)-2-(2-methoxyprop-2-enylidene)-7-methyl-3,4-dimethylideneocta-5,7-dienyl] formate;prop-1-ene is C=C(C)/C=C\C(=C)C(=C)/C(=C\C(=C)OC)COC=O.C=CC.CC.
What is the InChIKey of ethane;[(2E,5Z)-2-(2-methoxyprop-2-enylidene)-7-methyl-3,4-dimethylideneocta-5,7-dienyl] formate;prop-1-ene?
The InChIKey is HETKIBXDJBPOKS-CVXSJGSXSA-N. The full InChI is InChI=1S/C16H20O3.C3H6.C2H6/c1-12(2)7-8-13(3)15(5)16(10-19-11-17)9-14(4)18-6;1-3-2;1-2/h7-9,11H,1,3-5,10H2,2,6H3;3H,1H2,2H3;1-2H3/b8-7-,16-9-;;.
What are the key properties of ethane;[(2E,5Z)-2-(2-methoxyprop-2-enylidene)-7-methyl-3,4-dimethylideneocta-5,7-dienyl] formate;prop-1-ene?
ethane;[(2E,5Z)-2-(2-methoxyprop-2-enylidene)-7-methyl-3,4-dimethylideneocta-5,7-dienyl] formate;prop-1-ene has a molecular weight of 332.48 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(2E,5Z)-2-(2-methoxyprop-2-enylidene)-7-methyl-3,4-dimethylideneocta-5,7-dienyl] formate;prop-1-ene is sourced from PubChem (CID 145122592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).