(3R)-1-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methoxy-3-methylpent-4-en-2-ol

C16H28O2 — CID 102445404

IUPAC(3R)-1-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methoxy-3-methylpent-4-en-2-ol
SMILESC=C[C@@](C)(OC)C(O)C[C@H]1C(=C)CCCC1(C)C
InChIInChI=1S/C16H28O2/c1-7-16(5,18-6)14(17)11-13-12(2)9-8-10-15(13,3)4/h7,13-14,17H,1-2,8-11H2,3-6H3/t13-,14?,16+/m0/s1
InChIKeyAOAAESBUHWDKQU-XWDNMSNZSA-N
MW252.40 g/mol
LogP3.71
Rot. Bonds5

About (3R)-1-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methoxy-3-methylpent-4-en-2-ol

(3R)-1-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methoxy-3-methylpent-4-en-2-ol (PubChem CID 102445404) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (3R)-1-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methoxy-3-methylpent-4-en-2-ol.

Molecular Properties

Compound Name(3R)-1-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methoxy-3-methylpent-4-en-2-ol
PubChem CID102445404
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(3R)-1-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methoxy-3-methylpent-4-en-2-ol
SMILESC=C[C@@](C)(OC)C(O)C[C@H]1C(=C)CCCC1(C)C
InChIInChI=1S/C16H28O2/c1-7-16(5,18-6)14(17)11-13-12(2)9-8-10-15(13,3)4/h7,13-14,17H,1-2,8-11H2,3-6H3/t13-,14?,16+/m0/s1
InChIKeyAOAAESBUHWDKQU-XWDNMSNZSA-N
XLogP3.71
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-5-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol
CID 154497742
2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]acetic acid
CID 130663138
2-(2-chloroethyl)-1,1-dimethyl-3-methylidenecyclohexane
CID 71402169
(2S)-2-[(3E,7E)-10-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,8-dimethyldeca-3,7-dienyl]-1,1-dimethyl-3-methylidenecyclohexane
CID 132559350
5-[(1R,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 166035410
(Z)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-en-1-ol
CID 163006051
N-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]-N-ethylethanamine
CID 11085067
(2E,6E)-9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-diene-1,5-diol
CID 14706914
[(E)-2-[(1S)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-oxobut-2-enyl] acetate
CID 16664238
1-[tert-butyl(dimethyl)silyl]-4-(2,2-dimethyl-6-methylidenecyclohexyl)butan-1-one
CID 552408
(2E,6S,7E)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,7-diene-1,6-diol
CID 162853452
(2E,6R,7E)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,7-diene-1,6-diol
CID 163191128

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methoxy-3-methylpent-4-en-2-ol?
The IUPAC name of (3R)-1-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methoxy-3-methylpent-4-en-2-ol (CID 102445404) is (3R)-1-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methoxy-3-methylpent-4-en-2-ol.
What is the SMILES notation for (3R)-1-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methoxy-3-methylpent-4-en-2-ol?
The canonical SMILES for (3R)-1-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methoxy-3-methylpent-4-en-2-ol is C=C[C@@](C)(OC)C(O)C[C@H]1C(=C)CCCC1(C)C.
What is the InChIKey of (3R)-1-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methoxy-3-methylpent-4-en-2-ol?
The InChIKey is AOAAESBUHWDKQU-XWDNMSNZSA-N. The full InChI is InChI=1S/C16H28O2/c1-7-16(5,18-6)14(17)11-13-12(2)9-8-10-15(13,3)4/h7,13-14,17H,1-2,8-11H2,3-6H3/t13-,14?,16+/m0/s1.
What are the key properties of (3R)-1-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methoxy-3-methylpent-4-en-2-ol?
(3R)-1-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methoxy-3-methylpent-4-en-2-ol has a molecular weight of 252.40 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methoxy-3-methylpent-4-en-2-ol is sourced from PubChem (CID 102445404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).