methyl (2E,4E)-5-[(1S,3R)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpenta-2,4-dienoate

C16H24O3 — CID 14218563

IUPACmethyl (2E,4E)-5-[(1S,3R)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpenta-2,4-dienoate
SMILESC=C1CC[C@@H](O)C(C)(C)[C@H]1/C=C/C(C)=C/C(=O)OC
InChIInChI=1S/C16H24O3/c1-11(10-15(18)19-5)6-8-13-12(2)7-9-14(17)16(13,3)4/h6,8,10,13-14,17H,2,7,9H2,1,3-5H3/b8-6+,11-10+/t13-,14+/m0/s1
InChIKeyKSWCOLQNURHIQS-ZTHMDVLQSA-N
MW264.37 g/mol
LogP3.02
Rot. Bonds3

About methyl (2E,4E)-5-[(1S,3R)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpenta-2,4-dienoate

methyl (2E,4E)-5-[(1S,3R)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpenta-2,4-dienoate (PubChem CID 14218563) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is methyl (2E,4E)-5-[(1S,3R)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-5-[(1S,3R)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpenta-2,4-dienoate
PubChem CID14218563
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Namemethyl (2E,4E)-5-[(1S,3R)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpenta-2,4-dienoate
SMILESC=C1CC[C@@H](O)C(C)(C)[C@H]1/C=C/C(C)=C/C(=O)OC
InChIInChI=1S/C16H24O3/c1-11(10-15(18)19-5)6-8-13-12(2)7-9-14(17)16(13,3)4/h6,8,10,13-14,17H,2,7,9H2,1,3-5H3/b8-6+,11-10+/t13-,14+/m0/s1
InChIKeyKSWCOLQNURHIQS-ZTHMDVLQSA-N
XLogP3.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(6,8a-dimethyl-2,5-dimethylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoate
CID 163040374
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)but-3-en-2-one
CID 70410107
(1S,4aS)-1,4a-dimethyl-6-methylidene-5-[(1Z,3Z)-3-methyl-5-oxopenta-1,3-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 10781700
1,1-dimethyl-3-methylidene-2-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclohexane
CID 169035035
methyl (2Z,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
CID 118721176
(E)-3-[(1R,4aR,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid
CID 163034850
methyl (2E,4E)-5-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3-methylpenta-2,4-dienoate
CID 15608902
[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]methyl 2,2-dimethylpropanoate
CID 11299798
methyl (2E,4E)-5-[(2R,3S,6R,8R,9S)-8-[(E)-3-iodobut-2-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate
CID 11547635
methyl (E)-3-methyl-4-oxobut-2-enoate
CID 10953519
methyl (2Z,4E)-5-[(1R,3S,5S,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate
CID 163003232
2,2-dimethyl-3-(3-methylbut-2-enyl)-6-methylidenecyclohexane-1-carbaldehyde
CID 550118

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-5-[(1S,3R)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpenta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-5-[(1S,3R)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpenta-2,4-dienoate (CID 14218563) is methyl (2E,4E)-5-[(1S,3R)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-5-[(1S,3R)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpenta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-5-[(1S,3R)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpenta-2,4-dienoate is C=C1CC[C@@H](O)C(C)(C)[C@H]1/C=C/C(C)=C/C(=O)OC.
What is the InChIKey of methyl (2E,4E)-5-[(1S,3R)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpenta-2,4-dienoate?
The InChIKey is KSWCOLQNURHIQS-ZTHMDVLQSA-N. The full InChI is InChI=1S/C16H24O3/c1-11(10-15(18)19-5)6-8-13-12(2)7-9-14(17)16(13,3)4/h6,8,10,13-14,17H,2,7,9H2,1,3-5H3/b8-6+,11-10+/t13-,14+/m0/s1.
What are the key properties of methyl (2E,4E)-5-[(1S,3R)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpenta-2,4-dienoate?
methyl (2E,4E)-5-[(1S,3R)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpenta-2,4-dienoate has a molecular weight of 264.37 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-5-[(1S,3R)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 14218563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).