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

C27H40O3 — CID 145122207

IUPACethane;(3R)-3-[(3E,7Z)-9-methoxy-3-(methoxymethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;prop-2-enal
SMILESC=C(/C=C\C(=C)C(=C)/C=C(/COC)C(=C)[C@@]1(C)C=CC(C)C1)OC.C=CC=O.CC
InChIInChI=1S/C22H30O2.C3H4O.C2H6/c1-16-11-12-22(6,14-16)20(5)21(15-23-7)13-18(3)17(2)9-10-19(4)24-8;1-2-3-4;1-2/h9-13,16H,2-5,14-15H2,1,6-8H3;2-3H,1H2;1-2H3/b10-9-,21-13-;;/t16?,22-;;/m0../s1
InChIKeyCCWBQPAGISPNRF-FWFBXNFDSA-N
MW412.61 g/mol
LogP6.94
Rot. Bonds10

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

ethane;(3R)-3-[(3E,7Z)-9-methoxy-3-(methoxymethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;prop-2-enal (PubChem CID 145122207) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is ethane;(3R)-3-[(3E,7Z)-9-methoxy-3-(methoxymethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;prop-2-enal.

Molecular Properties

Compound Nameethane;(3R)-3-[(3E,7Z)-9-methoxy-3-(methoxymethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;prop-2-enal
PubChem CID145122207
Molecular FormulaC27H40O3
Molecular Weight412.61 g/mol
Exact Mass412.30
IUPAC Nameethane;(3R)-3-[(3E,7Z)-9-methoxy-3-(methoxymethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;prop-2-enal
SMILESC=C(/C=C\C(=C)C(=C)/C=C(/COC)C(=C)[C@@]1(C)C=CC(C)C1)OC.C=CC=O.CC
InChIInChI=1S/C22H30O2.C3H4O.C2H6/c1-16-11-12-22(6,14-16)20(5)21(15-23-7)13-18(3)17(2)9-10-19(4)24-8;1-2-3-4;1-2/h9-13,16H,2-5,14-15H2,1,6-8H3;2-3H,1H2;1-2H3/b10-9-,21-13-;;/t16?,22-;;/m0../s1
InChIKeyCCWBQPAGISPNRF-FWFBXNFDSA-N
XLogP6.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 56.94
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(3R)-3-[(3E,7Z)-9-methoxy-3-(methoxymethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;prop-2-enal?
The IUPAC name of ethane;(3R)-3-[(3E,7Z)-9-methoxy-3-(methoxymethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;prop-2-enal (CID 145122207) is ethane;(3R)-3-[(3E,7Z)-9-methoxy-3-(methoxymethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;prop-2-enal.
What is the SMILES notation for ethane;(3R)-3-[(3E,7Z)-9-methoxy-3-(methoxymethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;prop-2-enal?
The canonical SMILES for ethane;(3R)-3-[(3E,7Z)-9-methoxy-3-(methoxymethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;prop-2-enal is C=C(/C=C\C(=C)C(=C)/C=C(/COC)C(=C)[C@@]1(C)C=CC(C)C1)OC.C=CC=O.CC.
What is the InChIKey of ethane;(3R)-3-[(3E,7Z)-9-methoxy-3-(methoxymethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;prop-2-enal?
The InChIKey is CCWBQPAGISPNRF-FWFBXNFDSA-N. The full InChI is InChI=1S/C22H30O2.C3H4O.C2H6/c1-16-11-12-22(6,14-16)20(5)21(15-23-7)13-18(3)17(2)9-10-19(4)24-8;1-2-3-4;1-2/h9-13,16H,2-5,14-15H2,1,6-8H3;2-3H,1H2;1-2H3/b10-9-,21-13-;;/t16?,22-;;/m0../s1.
What are the key properties of ethane;(3R)-3-[(3E,7Z)-9-methoxy-3-(methoxymethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;prop-2-enal?
ethane;(3R)-3-[(3E,7Z)-9-methoxy-3-(methoxymethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;prop-2-enal has a molecular weight of 412.61 g/mol, XLogP of 6.94, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3R)-3-[(3E,7Z)-9-methoxy-3-(methoxymethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;prop-2-enal is sourced from PubChem (CID 145122207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).