2-[(1S,2R,3E,7E)-2-hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid

C15H22O3 — CID 90659154

IUPAC2-[(1S,2R,3E,7E)-2-hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC/C(C)=C/CC/C(C)=C/[C@H]1O
InChIInChI=1S/C15H22O3/c1-10-5-4-6-11(2)9-14(16)13(8-7-10)12(3)15(17)18/h5,9,13-14,16H,3-4,6-8H2,1-2H3,(H,17,18)/b10-5+,11-9+/t13-,14+/m0/s1
InChIKeyDCBBYKNERJKYSH-AHNJNIBGSA-N
MW250.34 g/mol
LogP3.07
Rot. Bonds2

About 2-[(1S,2R,3E,7E)-2-hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid

2-[(1S,2R,3E,7E)-2-hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid (PubChem CID 90659154) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-[(1S,2R,3E,7E)-2-hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1S,2R,3E,7E)-2-hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid
PubChem CID90659154
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-[(1S,2R,3E,7E)-2-hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC/C(C)=C/CC/C(C)=C/[C@H]1O
InChIInChI=1S/C15H22O3/c1-10-5-4-6-11(2)9-14(16)13(8-7-10)12(3)15(17)18/h5,9,13-14,16H,3-4,6-8H2,1-2H3,(H,17,18)/b10-5+,11-9+/t13-,14+/m0/s1
InChIKeyDCBBYKNERJKYSH-AHNJNIBGSA-N
XLogP3.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
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'}

Analyze 2-[(1S,2R,3E,7E)-2-hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid with MolForge

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Related Compounds

(1R,2E,6E,10E,14S)-14-(3-hydroxyprop-1-en-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-ol
CID 134774359
2-[(1R,2R,3E,7E,10R)-2,10-dihydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid
CID 135398012
2-[(1R,3E,7E,10R)-10-hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid
CID 90657347
[(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate
CID 14217930
(1Z,5Z,7S,8S,11E)-7-acetyloxy-5,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-1,5,11-triene-1-carboxylic acid
CID 162937994
2-[(1R,4aS,8aS)-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid
CID 163001123
(2E,6E,10E)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-2,6,10-trien-1-ol
CID 13255921
2-[(1S,4aR,8aS)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid
CID 162888751
2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride
CID 19958299
(6E,10E,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid
CID 23425357
(15aR)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid
CID 123547442
(1E,5E)-1,5,9-trimethylcyclododeca-1,5,9-triene
CID 139597866

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,3E,7E)-2-hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid?
The IUPAC name of 2-[(1S,2R,3E,7E)-2-hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid (CID 90659154) is 2-[(1S,2R,3E,7E)-2-hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1S,2R,3E,7E)-2-hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(1S,2R,3E,7E)-2-hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid is C=C(C(=O)O)[C@@H]1CC/C(C)=C/CC/C(C)=C/[C@H]1O.
What is the InChIKey of 2-[(1S,2R,3E,7E)-2-hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid?
The InChIKey is DCBBYKNERJKYSH-AHNJNIBGSA-N. The full InChI is InChI=1S/C15H22O3/c1-10-5-4-6-11(2)9-14(16)13(8-7-10)12(3)15(17)18/h5,9,13-14,16H,3-4,6-8H2,1-2H3,(H,17,18)/b10-5+,11-9+/t13-,14+/m0/s1.
What are the key properties of 2-[(1S,2R,3E,7E)-2-hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid?
2-[(1S,2R,3E,7E)-2-hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,3E,7E)-2-hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid is sourced from PubChem (CID 90659154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).