(E)-5-[(4S,6S)-6-hydroxy-4-prop-1-en-2-ylcyclohexen-1-yl]-2-methylpent-2-enoic acid

C15H22O3 — CID 162924924

IUPAC(E)-5-[(4S,6S)-6-hydroxy-4-prop-1-en-2-ylcyclohexen-1-yl]-2-methylpent-2-enoic acid
SMILESC=C(C)[C@H]1CC=C(CC/C=C(\C)C(=O)O)[C@@H](O)C1
InChIInChI=1S/C15H22O3/c1-10(2)13-8-7-12(14(16)9-13)6-4-5-11(3)15(17)18/h5,7,13-14,16H,1,4,6,8-9H2,2-3H3,(H,17,18)/b11-5+/t13-,14-/m0/s1
InChIKeyNPVKVOUUKIDUTL-ZKZSOYRCSA-N
MW250.34 g/mol
LogP3.07
Rot. Bonds5

About (E)-5-[(4S,6S)-6-hydroxy-4-prop-1-en-2-ylcyclohexen-1-yl]-2-methylpent-2-enoic acid

(E)-5-[(4S,6S)-6-hydroxy-4-prop-1-en-2-ylcyclohexen-1-yl]-2-methylpent-2-enoic acid (PubChem CID 162924924) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (E)-5-[(4S,6S)-6-hydroxy-4-prop-1-en-2-ylcyclohexen-1-yl]-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[(4S,6S)-6-hydroxy-4-prop-1-en-2-ylcyclohexen-1-yl]-2-methylpent-2-enoic acid
PubChem CID162924924
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(E)-5-[(4S,6S)-6-hydroxy-4-prop-1-en-2-ylcyclohexen-1-yl]-2-methylpent-2-enoic acid
SMILESC=C(C)[C@H]1CC=C(CC/C=C(\C)C(=O)O)[C@@H](O)C1
InChIInChI=1S/C15H22O3/c1-10(2)13-8-7-12(14(16)9-13)6-4-5-11(3)15(17)18/h5,7,13-14,16H,1,4,6,8-9H2,2-3H3,(H,17,18)/b11-5+/t13-,14-/m0/s1
InChIKeyNPVKVOUUKIDUTL-ZKZSOYRCSA-N
XLogP3.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxyretinoic acid
CID 6438629
Hydroxyvalerenic acid
CID 6537505
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9-Cis-4-hydroxyretinoic acid
CID 20849244
Valerenolic acid
CID 6439586
4-Hydroxyisotretinoin
CID 102461799
(E)-3-[(1S,4R,7S,7aS)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
CID 92973822
8-Hydroxysclerosporin
CID 45380214
(2E,6R)-8-hydroxy-2,6-dimethyl-2-octenoic acid
CID 10352414
Glandulone C
CID 5317654
(E,4S)-2,4-dimethyldec-2-enoic acid
CID 155515036
(2E,4S,5S)-4,5-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dienoic acid
CID 155518332

Frequently Asked Questions

What is the IUPAC name of (E)-5-[(4S,6S)-6-hydroxy-4-prop-1-en-2-ylcyclohexen-1-yl]-2-methylpent-2-enoic acid?
The IUPAC name of (E)-5-[(4S,6S)-6-hydroxy-4-prop-1-en-2-ylcyclohexen-1-yl]-2-methylpent-2-enoic acid (CID 162924924) is (E)-5-[(4S,6S)-6-hydroxy-4-prop-1-en-2-ylcyclohexen-1-yl]-2-methylpent-2-enoic acid.
What is the SMILES notation for (E)-5-[(4S,6S)-6-hydroxy-4-prop-1-en-2-ylcyclohexen-1-yl]-2-methylpent-2-enoic acid?
The canonical SMILES for (E)-5-[(4S,6S)-6-hydroxy-4-prop-1-en-2-ylcyclohexen-1-yl]-2-methylpent-2-enoic acid is C=C(C)[C@H]1CC=C(CC/C=C(\C)C(=O)O)[C@@H](O)C1.
What is the InChIKey of (E)-5-[(4S,6S)-6-hydroxy-4-prop-1-en-2-ylcyclohexen-1-yl]-2-methylpent-2-enoic acid?
The InChIKey is NPVKVOUUKIDUTL-ZKZSOYRCSA-N. The full InChI is InChI=1S/C15H22O3/c1-10(2)13-8-7-12(14(16)9-13)6-4-5-11(3)15(17)18/h5,7,13-14,16H,1,4,6,8-9H2,2-3H3,(H,17,18)/b11-5+/t13-,14-/m0/s1.
What are the key properties of (E)-5-[(4S,6S)-6-hydroxy-4-prop-1-en-2-ylcyclohexen-1-yl]-2-methylpent-2-enoic acid?
(E)-5-[(4S,6S)-6-hydroxy-4-prop-1-en-2-ylcyclohexen-1-yl]-2-methylpent-2-enoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(4S,6S)-6-hydroxy-4-prop-1-en-2-ylcyclohexen-1-yl]-2-methylpent-2-enoic acid is sourced from PubChem (CID 162924924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).