2-[(3E,7Z)-9-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-7-ethyl-2-methoxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-3-yl]oxyethyl prop-2-enoate

C27H36O4 — CID 145121956

IUPAC2-[(3E,7Z)-9-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-7-ethyl-2-methoxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-3-yl]oxyethyl prop-2-enoate
SMILESC=CC(=O)OCCO/C(=C\C(=C)C(=C)/C(=C\C(=C)[C@@]1(C)C=CC(C)C1)CC)C(=C)OC
InChIInChI=1S/C27H36O4/c1-10-24(17-21(5)27(8)13-12-19(3)18-27)22(6)20(4)16-25(23(7)29-9)30-14-15-31-26(28)11-2/h11-13,16-17,19H,2,4-7,10,14-15,18H2,1,3,8-9H3/b24-17-,25-16+/t19?,27-/m0/s1
InChIKeyIMCMAJMOYOIBRV-ZLBSWTAQSA-N
MW424.58 g/mol
LogP6.38
Rot. Bonds13

About 2-[(3E,7Z)-9-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-7-ethyl-2-methoxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-3-yl]oxyethyl prop-2-enoate

2-[(3E,7Z)-9-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-7-ethyl-2-methoxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-3-yl]oxyethyl prop-2-enoate (PubChem CID 145121956) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is 2-[(3E,7Z)-9-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-7-ethyl-2-methoxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-3-yl]oxyethyl prop-2-enoate.

Molecular Properties

Compound Name2-[(3E,7Z)-9-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-7-ethyl-2-methoxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-3-yl]oxyethyl prop-2-enoate
PubChem CID145121956
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Name2-[(3E,7Z)-9-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-7-ethyl-2-methoxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-3-yl]oxyethyl prop-2-enoate
SMILESC=CC(=O)OCCO/C(=C\C(=C)C(=C)/C(=C\C(=C)[C@@]1(C)C=CC(C)C1)CC)C(=C)OC
InChIInChI=1S/C27H36O4/c1-10-24(17-21(5)27(8)13-12-19(3)18-27)22(6)20(4)16-25(23(7)29-9)30-14-15-31-26(28)11-2/h11-13,16-17,19H,2,4-7,10,14-15,18H2,1,3,8-9H3/b24-17-,25-16+/t19?,27-/m0/s1
InChIKeyIMCMAJMOYOIBRV-ZLBSWTAQSA-N
XLogP6.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 2-[(3E,7Z)-9-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-7-ethyl-2-methoxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-3-yl]oxyethyl prop-2-enoate?
The IUPAC name of 2-[(3E,7Z)-9-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-7-ethyl-2-methoxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-3-yl]oxyethyl prop-2-enoate (CID 145121956) is 2-[(3E,7Z)-9-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-7-ethyl-2-methoxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-3-yl]oxyethyl prop-2-enoate.
What is the SMILES notation for 2-[(3E,7Z)-9-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-7-ethyl-2-methoxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-3-yl]oxyethyl prop-2-enoate?
The canonical SMILES for 2-[(3E,7Z)-9-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-7-ethyl-2-methoxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-3-yl]oxyethyl prop-2-enoate is C=CC(=O)OCCO/C(=C\C(=C)C(=C)/C(=C\C(=C)[C@@]1(C)C=CC(C)C1)CC)C(=C)OC.
What is the InChIKey of 2-[(3E,7Z)-9-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-7-ethyl-2-methoxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-3-yl]oxyethyl prop-2-enoate?
The InChIKey is IMCMAJMOYOIBRV-ZLBSWTAQSA-N. The full InChI is InChI=1S/C27H36O4/c1-10-24(17-21(5)27(8)13-12-19(3)18-27)22(6)20(4)16-25(23(7)29-9)30-14-15-31-26(28)11-2/h11-13,16-17,19H,2,4-7,10,14-15,18H2,1,3,8-9H3/b24-17-,25-16+/t19?,27-/m0/s1.
What are the key properties of 2-[(3E,7Z)-9-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-7-ethyl-2-methoxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-3-yl]oxyethyl prop-2-enoate?
2-[(3E,7Z)-9-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-7-ethyl-2-methoxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-3-yl]oxyethyl prop-2-enoate has a molecular weight of 424.58 g/mol, XLogP of 6.38, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,7Z)-9-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-7-ethyl-2-methoxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-3-yl]oxyethyl prop-2-enoate is sourced from PubChem (CID 145121956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).