[2-[(1E,5E)-4-[2-[(1S)-4-[(Z)-hept-5-en-2-yl]cyclohex-3-en-1-yl]-2-hydroxyethoxy]hepta-1,5-dienyl]cyclohexa-1,3-dien-1-yl]methanediol

C29H44O4 — CID 70251929

IUPAC[2-[(1E,5E)-4-[2-[(1S)-4-[(Z)-hept-5-en-2-yl]cyclohex-3-en-1-yl]-2-hydroxyethoxy]hepta-1,5-dienyl]cyclohexa-1,3-dien-1-yl]methanediol
SMILESC/C=C\CCC(C)C1=CC[C@@H](C(O)COC(/C=C/C)C/C=C/C2=C(C(O)O)CCC=C2)CC1
InChIInChI=1S/C29H44O4/c1-4-6-7-12-22(3)23-17-19-25(20-18-23)28(30)21-33-26(11-5-2)15-10-14-24-13-8-9-16-27(24)29(31)32/h4-6,8,10-11,13-14,17,22,25-26,28-32H,7,9,12,15-16,18-21H2,1-3H3/b6-4-,11-5+,14-10+/t22?,25-,26?,28?/m1/s1
InChIKeyBSCWNHOLCOVVOU-QOZYWNSTSA-N
MW456.67 g/mol
LogP5.93
Rot. Bonds13

About [2-[(1E,5E)-4-[2-[(1S)-4-[(Z)-hept-5-en-2-yl]cyclohex-3-en-1-yl]-2-hydroxyethoxy]hepta-1,5-dienyl]cyclohexa-1,3-dien-1-yl]methanediol

[2-[(1E,5E)-4-[2-[(1S)-4-[(Z)-hept-5-en-2-yl]cyclohex-3-en-1-yl]-2-hydroxyethoxy]hepta-1,5-dienyl]cyclohexa-1,3-dien-1-yl]methanediol (PubChem CID 70251929) has the molecular formula C29H44O4 and a molecular weight of 456.67 g/mol. Its IUPAC name is [2-[(1E,5E)-4-[2-[(1S)-4-[(Z)-hept-5-en-2-yl]cyclohex-3-en-1-yl]-2-hydroxyethoxy]hepta-1,5-dienyl]cyclohexa-1,3-dien-1-yl]methanediol.

Molecular Properties

Compound Name[2-[(1E,5E)-4-[2-[(1S)-4-[(Z)-hept-5-en-2-yl]cyclohex-3-en-1-yl]-2-hydroxyethoxy]hepta-1,5-dienyl]cyclohexa-1,3-dien-1-yl]methanediol
PubChem CID70251929
Molecular FormulaC29H44O4
Molecular Weight456.67 g/mol
Exact Mass456.32
IUPAC Name[2-[(1E,5E)-4-[2-[(1S)-4-[(Z)-hept-5-en-2-yl]cyclohex-3-en-1-yl]-2-hydroxyethoxy]hepta-1,5-dienyl]cyclohexa-1,3-dien-1-yl]methanediol
SMILESC/C=C\CCC(C)C1=CC[C@@H](C(O)COC(/C=C/C)C/C=C/C2=C(C(O)O)CCC=C2)CC1
InChIInChI=1S/C29H44O4/c1-4-6-7-12-22(3)23-17-19-25(20-18-23)28(30)21-33-26(11-5-2)15-10-14-24-13-8-9-16-27(24)29(31)32/h4-6,8,10-11,13-14,17,22,25-26,28-32H,7,9,12,15-16,18-21H2,1-3H3/b6-4-,11-5+,14-10+/t22?,25-,26?,28?/m1/s1
InChIKeyBSCWNHOLCOVVOU-QOZYWNSTSA-N
XLogP5.93
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(1E,5E)-4-[2-[(1S)-4-[(Z)-hept-5-en-2-yl]cyclohex-3-en-1-yl]-2-hydroxyethoxy]hepta-1,5-dienyl]cyclohexa-1,3-dien-1-yl]methanediol?
The IUPAC name of [2-[(1E,5E)-4-[2-[(1S)-4-[(Z)-hept-5-en-2-yl]cyclohex-3-en-1-yl]-2-hydroxyethoxy]hepta-1,5-dienyl]cyclohexa-1,3-dien-1-yl]methanediol (CID 70251929) is [2-[(1E,5E)-4-[2-[(1S)-4-[(Z)-hept-5-en-2-yl]cyclohex-3-en-1-yl]-2-hydroxyethoxy]hepta-1,5-dienyl]cyclohexa-1,3-dien-1-yl]methanediol.
What is the SMILES notation for [2-[(1E,5E)-4-[2-[(1S)-4-[(Z)-hept-5-en-2-yl]cyclohex-3-en-1-yl]-2-hydroxyethoxy]hepta-1,5-dienyl]cyclohexa-1,3-dien-1-yl]methanediol?
The canonical SMILES for [2-[(1E,5E)-4-[2-[(1S)-4-[(Z)-hept-5-en-2-yl]cyclohex-3-en-1-yl]-2-hydroxyethoxy]hepta-1,5-dienyl]cyclohexa-1,3-dien-1-yl]methanediol is C/C=C\CCC(C)C1=CC[C@@H](C(O)COC(/C=C/C)C/C=C/C2=C(C(O)O)CCC=C2)CC1.
What is the InChIKey of [2-[(1E,5E)-4-[2-[(1S)-4-[(Z)-hept-5-en-2-yl]cyclohex-3-en-1-yl]-2-hydroxyethoxy]hepta-1,5-dienyl]cyclohexa-1,3-dien-1-yl]methanediol?
The InChIKey is BSCWNHOLCOVVOU-QOZYWNSTSA-N. The full InChI is InChI=1S/C29H44O4/c1-4-6-7-12-22(3)23-17-19-25(20-18-23)28(30)21-33-26(11-5-2)15-10-14-24-13-8-9-16-27(24)29(31)32/h4-6,8,10-11,13-14,17,22,25-26,28-32H,7,9,12,15-16,18-21H2,1-3H3/b6-4-,11-5+,14-10+/t22?,25-,26?,28?/m1/s1.
What are the key properties of [2-[(1E,5E)-4-[2-[(1S)-4-[(Z)-hept-5-en-2-yl]cyclohex-3-en-1-yl]-2-hydroxyethoxy]hepta-1,5-dienyl]cyclohexa-1,3-dien-1-yl]methanediol?
[2-[(1E,5E)-4-[2-[(1S)-4-[(Z)-hept-5-en-2-yl]cyclohex-3-en-1-yl]-2-hydroxyethoxy]hepta-1,5-dienyl]cyclohexa-1,3-dien-1-yl]methanediol has a molecular weight of 456.67 g/mol, XLogP of 5.93, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1E,5E)-4-[2-[(1S)-4-[(Z)-hept-5-en-2-yl]cyclohex-3-en-1-yl]-2-hydroxyethoxy]hepta-1,5-dienyl]cyclohexa-1,3-dien-1-yl]methanediol is sourced from PubChem (CID 70251929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).