5-[(3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol

C15H25BrO — CID 23425299

IUPAC5-[(3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol
SMILESC=CC(C)(O)CCC1C(=C)CC[C@H](Br)C1(C)C
InChIInChI=1S/C15H25BrO/c1-6-15(5,17)10-9-12-11(2)7-8-13(16)14(12,3)4/h6,12-13,17H,1-2,7-10H2,3-5H3/t12?,13-,15?/m0/s1
InChIKeyDDROGZIGNULDJY-OWYJLGKBSA-N
MW301.27 g/mol
LogP4.46
Rot. Bonds4

About 5-[(3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol

5-[(3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol (PubChem CID 23425299) has the molecular formula C15H25BrO and a molecular weight of 301.27 g/mol. Its IUPAC name is 5-[(3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol.

Molecular Properties

Compound Name5-[(3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol
PubChem CID23425299
Molecular FormulaC15H25BrO
Molecular Weight301.27 g/mol
Exact Mass300.11
IUPAC Name5-[(3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol
SMILESC=CC(C)(O)CCC1C(=C)CC[C@H](Br)C1(C)C
InChIInChI=1S/C15H25BrO/c1-6-15(5,17)10-9-12-11(2)7-8-13(16)14(12,3)4/h6,12-13,17H,1-2,7-10H2,3-5H3/t12?,13-,15?/m0/s1
InChIKeyDDROGZIGNULDJY-OWYJLGKBSA-N
XLogP4.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S)-5-[(1S,6R,8aS)-6-bromo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 162959702
5-[6-bromo-2-(3-hydroxy-3-methylpent-4-enyl)-1-methyl-3-methylidenecyclohexyl]-2-methylpentane-2,3-diol
CID 162970337
(3S)-5-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol
CID 154497742
5-(5-bromo-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpent-1-en-3-ol
CID 72810966
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
(2S,4aR,8S,8aS)-8-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-ol
CID 163092938
(3S)-5-[(5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 6708597
methyl (1R,4aR,5S,8aR)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162950880
(4aS,8R,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,8a-trimethyl-7-methylidene-1,2,3,5,6,8-hexahydronaphthalen-4a-ol
CID 15275882
8-(3-hydroxy-3-methylpent-4-enyl)-4,4,8a-trimethyl-7-methylidene-1,2,3,5,6,8-hexahydronaphthalen-4a-ol
CID 163094722
5-[8a-(hydroxymethyl)-5-methyl-2-methylidene-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 557141
4-[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-2-[(1R,3S,6R,8R,11S,14R)-1,8,13,13,14-pentamethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]butan-2-ol
CID 177441593

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol?
The IUPAC name of 5-[(3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol (CID 23425299) is 5-[(3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol.
What is the SMILES notation for 5-[(3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol?
The canonical SMILES for 5-[(3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol is C=CC(C)(O)CCC1C(=C)CC[C@H](Br)C1(C)C.
What is the InChIKey of 5-[(3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol?
The InChIKey is DDROGZIGNULDJY-OWYJLGKBSA-N. The full InChI is InChI=1S/C15H25BrO/c1-6-15(5,17)10-9-12-11(2)7-8-13(16)14(12,3)4/h6,12-13,17H,1-2,7-10H2,3-5H3/t12?,13-,15?/m0/s1.
What are the key properties of 5-[(3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol?
5-[(3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol has a molecular weight of 301.27 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol is sourced from PubChem (CID 23425299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).