[4-[(4R,5Z)-dodeca-1,5-dien-4-yl]cyclohex-2-en-1-yl]-[(4E,5Z)-4-ethylideneocta-5,7-dien-3-yl]oxymethanol

C29H46O2 — CID 88892588

IUPAC[4-[(4R,5Z)-dodeca-1,5-dien-4-yl]cyclohex-2-en-1-yl]-[(4E,5Z)-4-ethylideneocta-5,7-dien-3-yl]oxymethanol
SMILESC=C/C=C\C(=C/C)C(CC)OC(O)C1C=CC(C(/C=C\CCCCCC)CC=C)CC1
InChIInChI=1S/C29H46O2/c1-6-11-13-14-15-16-19-25(17-8-3)26-20-22-27(23-21-26)29(30)31-28(10-5)24(9-4)18-12-7-2/h7-9,12,16,18-20,22,25-30H,2-3,6,10-11,13-15,17,21,23H2,1,4-5H3/b18-12-,19-16-,24-9+
InChIKeyVGMLVWRTWBLEHV-CIXUTAJUSA-N
MW426.69 g/mol
LogP8.09
Rot. Bonds16

About [4-[(4R,5Z)-dodeca-1,5-dien-4-yl]cyclohex-2-en-1-yl]-[(4E,5Z)-4-ethylideneocta-5,7-dien-3-yl]oxymethanol

[4-[(4R,5Z)-dodeca-1,5-dien-4-yl]cyclohex-2-en-1-yl]-[(4E,5Z)-4-ethylideneocta-5,7-dien-3-yl]oxymethanol (PubChem CID 88892588) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is [4-[(4R,5Z)-dodeca-1,5-dien-4-yl]cyclohex-2-en-1-yl]-[(4E,5Z)-4-ethylideneocta-5,7-dien-3-yl]oxymethanol.

Molecular Properties

Compound Name[4-[(4R,5Z)-dodeca-1,5-dien-4-yl]cyclohex-2-en-1-yl]-[(4E,5Z)-4-ethylideneocta-5,7-dien-3-yl]oxymethanol
PubChem CID88892588
Molecular FormulaC29H46O2
Molecular Weight426.69 g/mol
Exact Mass426.35
IUPAC Name[4-[(4R,5Z)-dodeca-1,5-dien-4-yl]cyclohex-2-en-1-yl]-[(4E,5Z)-4-ethylideneocta-5,7-dien-3-yl]oxymethanol
SMILESC=C/C=C\C(=C/C)C(CC)OC(O)C1C=CC(C(/C=C\CCCCCC)CC=C)CC1
InChIInChI=1S/C29H46O2/c1-6-11-13-14-15-16-19-25(17-8-3)26-20-22-27(23-21-26)29(30)31-28(10-5)24(9-4)18-12-7-2/h7-9,12,16,18-20,22,25-30H,2-3,6,10-11,13-15,17,21,23H2,1,4-5H3/b18-12-,19-16-,24-9+
InChIKeyVGMLVWRTWBLEHV-CIXUTAJUSA-N
XLogP8.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 [4-[(4R,5Z)-dodeca-1,5-dien-4-yl]cyclohex-2-en-1-yl]-[(4E,5Z)-4-ethylideneocta-5,7-dien-3-yl]oxymethanol?
The IUPAC name of [4-[(4R,5Z)-dodeca-1,5-dien-4-yl]cyclohex-2-en-1-yl]-[(4E,5Z)-4-ethylideneocta-5,7-dien-3-yl]oxymethanol (CID 88892588) is [4-[(4R,5Z)-dodeca-1,5-dien-4-yl]cyclohex-2-en-1-yl]-[(4E,5Z)-4-ethylideneocta-5,7-dien-3-yl]oxymethanol.
What is the SMILES notation for [4-[(4R,5Z)-dodeca-1,5-dien-4-yl]cyclohex-2-en-1-yl]-[(4E,5Z)-4-ethylideneocta-5,7-dien-3-yl]oxymethanol?
The canonical SMILES for [4-[(4R,5Z)-dodeca-1,5-dien-4-yl]cyclohex-2-en-1-yl]-[(4E,5Z)-4-ethylideneocta-5,7-dien-3-yl]oxymethanol is C=C/C=C\C(=C/C)C(CC)OC(O)C1C=CC(C(/C=C\CCCCCC)CC=C)CC1.
What is the InChIKey of [4-[(4R,5Z)-dodeca-1,5-dien-4-yl]cyclohex-2-en-1-yl]-[(4E,5Z)-4-ethylideneocta-5,7-dien-3-yl]oxymethanol?
The InChIKey is VGMLVWRTWBLEHV-CIXUTAJUSA-N. The full InChI is InChI=1S/C29H46O2/c1-6-11-13-14-15-16-19-25(17-8-3)26-20-22-27(23-21-26)29(30)31-28(10-5)24(9-4)18-12-7-2/h7-9,12,16,18-20,22,25-30H,2-3,6,10-11,13-15,17,21,23H2,1,4-5H3/b18-12-,19-16-,24-9+.
What are the key properties of [4-[(4R,5Z)-dodeca-1,5-dien-4-yl]cyclohex-2-en-1-yl]-[(4E,5Z)-4-ethylideneocta-5,7-dien-3-yl]oxymethanol?
[4-[(4R,5Z)-dodeca-1,5-dien-4-yl]cyclohex-2-en-1-yl]-[(4E,5Z)-4-ethylideneocta-5,7-dien-3-yl]oxymethanol has a molecular weight of 426.69 g/mol, XLogP of 8.09, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4R,5Z)-dodeca-1,5-dien-4-yl]cyclohex-2-en-1-yl]-[(4E,5Z)-4-ethylideneocta-5,7-dien-3-yl]oxymethanol is sourced from PubChem (CID 88892588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).