(6R,7E,9Z)-12-[(1S,2R)-2-pentylcyclopropyl]dodeca-7,9-dien-6-ol

C20H36O — CID 59125701

IUPAC(6R,7E,9Z)-12-[(1S,2R)-2-pentylcyclopropyl]dodeca-7,9-dien-6-ol
SMILESCCCCC[C@@H]1C[C@@H]1CC/C=C\C=C\[C@H](O)CCCCC
InChIInChI=1S/C20H36O/c1-3-5-9-13-18-17-19(18)14-11-7-8-12-16-20(21)15-10-6-4-2/h7-8,12,16,18-21H,3-6,9-11,13-15,17H2,1-2H3/b8-7-,16-12+/t18-,19+,20-/m1/s1
InChIKeyJDWLUVXQTWPAPU-ATYFMUQZSA-N
MW292.51 g/mol
LogP6.04
Rot. Bonds13

About (6R,7E,9Z)-12-[(1S,2R)-2-pentylcyclopropyl]dodeca-7,9-dien-6-ol

(6R,7E,9Z)-12-[(1S,2R)-2-pentylcyclopropyl]dodeca-7,9-dien-6-ol (PubChem CID 59125701) has the molecular formula C20H36O and a molecular weight of 292.51 g/mol. Its IUPAC name is (6R,7E,9Z)-12-[(1S,2R)-2-pentylcyclopropyl]dodeca-7,9-dien-6-ol.

Molecular Properties

Compound Name(6R,7E,9Z)-12-[(1S,2R)-2-pentylcyclopropyl]dodeca-7,9-dien-6-ol
PubChem CID59125701
Molecular FormulaC20H36O
Molecular Weight292.51 g/mol
Exact Mass292.28
IUPAC Name(6R,7E,9Z)-12-[(1S,2R)-2-pentylcyclopropyl]dodeca-7,9-dien-6-ol
SMILESCCCCC[C@@H]1C[C@@H]1CC/C=C\C=C\[C@H](O)CCCCC
InChIInChI=1S/C20H36O/c1-3-5-9-13-18-17-19(18)14-11-7-8-12-16-20(21)15-10-6-4-2/h7-8,12,16,18-21H,3-6,9-11,13-15,17H2,1-2H3/b8-7-,16-12+/t18-,19+,20-/m1/s1
InChIKeyJDWLUVXQTWPAPU-ATYFMUQZSA-N
XLogP6.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.51
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(6S,7E,9Z)-12-[(1R,2R)-2-pentylcyclopropyl]dodeca-7,9-dien-6-ol
CID 59125700
2-[2-(9-hydroxytetradeca-5,7-dienyl)-4-propan-2-ylcyclohexyl]acetic acid
CID 162955495
(2E,4E,6E)-trideca-2,4,6-triene-1,8-diol
CID 10846135
(6E,8Z,10S)-10-hydroxypentadeca-6,8-dienoic acid
CID 124636388
(15S)-15-hydroxyicosa-11,13-dienoic acid
CID 6610219
(10Z,12E,14R)-14-hydroxynonadeca-10,12-dienoic acid
CID 125480190
(9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid
CID 170924408
5-[2-[(E)-7-hydroxydodec-3-en-5-ynyl]cyclopropyl]pentanoic acid
CID 23523133
heptadeca-9,11,14-trien-8-ol
CID 165117059
methyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate
CID 101242423
methyl (9E,11E,13R)-13-hydroxyoctadeca-9,11-dienoate
CID 35027784
(4E,7Z,9Z)-11-hydroxyhexadeca-4,7,9-trienoic acid
CID 6443898

Frequently Asked Questions

What is the IUPAC name of (6R,7E,9Z)-12-[(1S,2R)-2-pentylcyclopropyl]dodeca-7,9-dien-6-ol?
The IUPAC name of (6R,7E,9Z)-12-[(1S,2R)-2-pentylcyclopropyl]dodeca-7,9-dien-6-ol (CID 59125701) is (6R,7E,9Z)-12-[(1S,2R)-2-pentylcyclopropyl]dodeca-7,9-dien-6-ol.
What is the SMILES notation for (6R,7E,9Z)-12-[(1S,2R)-2-pentylcyclopropyl]dodeca-7,9-dien-6-ol?
The canonical SMILES for (6R,7E,9Z)-12-[(1S,2R)-2-pentylcyclopropyl]dodeca-7,9-dien-6-ol is CCCCC[C@@H]1C[C@@H]1CC/C=C\C=C\[C@H](O)CCCCC.
What is the InChIKey of (6R,7E,9Z)-12-[(1S,2R)-2-pentylcyclopropyl]dodeca-7,9-dien-6-ol?
The InChIKey is JDWLUVXQTWPAPU-ATYFMUQZSA-N. The full InChI is InChI=1S/C20H36O/c1-3-5-9-13-18-17-19(18)14-11-7-8-12-16-20(21)15-10-6-4-2/h7-8,12,16,18-21H,3-6,9-11,13-15,17H2,1-2H3/b8-7-,16-12+/t18-,19+,20-/m1/s1.
What are the key properties of (6R,7E,9Z)-12-[(1S,2R)-2-pentylcyclopropyl]dodeca-7,9-dien-6-ol?
(6R,7E,9Z)-12-[(1S,2R)-2-pentylcyclopropyl]dodeca-7,9-dien-6-ol has a molecular weight of 292.51 g/mol, XLogP of 6.04, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7E,9Z)-12-[(1S,2R)-2-pentylcyclopropyl]dodeca-7,9-dien-6-ol is sourced from PubChem (CID 59125701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).