(3R)-3-[(3Z,7E)-9-methoxy-7-(methoxymethyl)-4-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;2-methylprop-2-enal

C27H38O3 — CID 145122419

About (3R)-3-[(3Z,7E)-9-methoxy-7-(methoxymethyl)-4-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;2-methylprop-2-enal

(3R)-3-[(3Z,7E)-9-methoxy-7-(methoxymethyl)-4-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;2-methylprop-2-enal (PubChem CID 145122419) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is (3R)-3-[(3Z,7E)-9-methoxy-7-(methoxymethyl)-4-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;2-methylprop-2-enal.

Molecular Properties

• Compound Name: (3R)-3-[(3Z,7E)-9-methoxy-7-(methoxymethyl)-4-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;2-methylprop-2-enal
• PubChem CID: 145122419
• Molecular Formula: C27H38O3
• Molecular Weight: 410.60 g/mol
• Exact Mass: 410.28
• IUPAC Name: (3R)-3-[(3Z,7E)-9-methoxy-7-(methoxymethyl)-4-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;2-methylprop-2-enal
• SMILES: C=C(/C=C(/COC)C(=C)C(=C)/C(C)=C\C(=C)[C@@]1(C)C=CC(C)C1)OC.C=C(C)C=O
• InChI: InChI=1S/C23H32O2.C4H6O/c1-16-10-11-23(7,14-16)18(3)12-17(2)20(5)21(6)22(15-24-8)13-19(4)25-9;1-4(2)3-5/h10-13,16H,3-6,14-15H2,1-2,7-9H3;3H,1H2,2H3/b17-12-,22-13-;/t16?,23-;/m0./s1
• InChIKey: HLMAKKNIEJZEOD-TUIPHNLRSA-N
• XLogP: 6.70
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.60
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3Z,7E)-9-methoxy-7-(methoxymethyl)-4-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;2-methylprop-2-enal?

The IUPAC name of (3R)-3-[(3Z,7E)-9-methoxy-7-(methoxymethyl)-4-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;2-methylprop-2-enal (CID 145122419) is (3R)-3-[(3Z,7E)-9-methoxy-7-(methoxymethyl)-4-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;2-methylprop-2-enal.

What is the SMILES notation for (3R)-3-[(3Z,7E)-9-methoxy-7-(methoxymethyl)-4-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;2-methylprop-2-enal?

The canonical SMILES for (3R)-3-[(3Z,7E)-9-methoxy-7-(methoxymethyl)-4-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;2-methylprop-2-enal is C=C(/C=C(/COC)C(=C)C(=C)/C(C)=C\C(=C)[C@@]1(C)C=CC(C)C1)OC.C=C(C)C=O.

What is the InChIKey of (3R)-3-[(3Z,7E)-9-methoxy-7-(methoxymethyl)-4-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;2-methylprop-2-enal?

The InChIKey is HLMAKKNIEJZEOD-TUIPHNLRSA-N. The full InChI is InChI=1S/C23H32O2.C4H6O/c1-16-10-11-23(7,14-16)18(3)12-17(2)20(5)21(6)22(15-24-8)13-19(4)25-9;1-4(2)3-5/h10-13,16H,3-6,14-15H2,1-2,7-9H3;3H,1H2,2H3/b17-12-,22-13-;/t16?,23-;/m0./s1.

What are the key properties of (3R)-3-[(3Z,7E)-9-methoxy-7-(methoxymethyl)-4-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;2-methylprop-2-enal?

(3R)-3-[(3Z,7E)-9-methoxy-7-(methoxymethyl)-4-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;2-methylprop-2-enal has a molecular weight of 410.60 g/mol, XLogP of 6.70, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(3Z,7E)-9-methoxy-7-(methoxymethyl)-4-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;2-methylprop-2-enal is sourced from PubChem (CID 145122419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).