(1Z,4R,5S)-2-bromo-5-methyl-1-phenylhepta-1,6-dien-4-ol

C14H17BrO — CID 135041087

IUPAC(1Z,4R,5S)-2-bromo-5-methyl-1-phenylhepta-1,6-dien-4-ol
SMILESC=C[C@H](C)[C@H](O)C/C(Br)=C/c1ccccc1
InChIInChI=1S/C14H17BrO/c1-3-11(2)14(16)10-13(15)9-12-7-5-4-6-8-12/h3-9,11,14,16H,1,10H2,2H3/b13-9-/t11-,14+/m0/s1
InChIKeyWXOMIWDBAHJLGX-NGXJWPQESA-N
MW281.19 g/mol
LogP4.00
Rot. Bonds5

About (1Z,4R,5S)-2-bromo-5-methyl-1-phenylhepta-1,6-dien-4-ol

(1Z,4R,5S)-2-bromo-5-methyl-1-phenylhepta-1,6-dien-4-ol (PubChem CID 135041087) has the molecular formula C14H17BrO and a molecular weight of 281.19 g/mol. Its IUPAC name is (1Z,4R,5S)-2-bromo-5-methyl-1-phenylhepta-1,6-dien-4-ol.

Molecular Properties

Compound Name(1Z,4R,5S)-2-bromo-5-methyl-1-phenylhepta-1,6-dien-4-ol
PubChem CID135041087
Molecular FormulaC14H17BrO
Molecular Weight281.19 g/mol
Exact Mass280.05
IUPAC Name(1Z,4R,5S)-2-bromo-5-methyl-1-phenylhepta-1,6-dien-4-ol
SMILESC=C[C@H](C)[C@H](O)C/C(Br)=C/c1ccccc1
InChIInChI=1S/C14H17BrO/c1-3-11(2)14(16)10-13(15)9-12-7-5-4-6-8-12/h3-9,11,14,16H,1,10H2,2H3/b13-9-/t11-,14+/m0/s1
InChIKeyWXOMIWDBAHJLGX-NGXJWPQESA-N
XLogP4.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(Z)-5-bromo-6-phenylhex-5-en-3-amine;hydrochloride
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(3S)-4-methyl-1-phenylhex-5-en-3-ol
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(4S)-4-methyl-1-phenylhex-5-en-3-ol
CID 12938739
(3E)-3-benzylidenepentan-2-ol
CID 135080947
(4E)-4-benzylidenedec-1-en-3-ol
CID 15013196
(2-chloro-4-methylpent-1-enyl)benzene
CID 175414445
ethenol;styrene
CID 66670047
2,2-dibromo(113C)ethenylbenzene
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(1E,3R)-5-fluoro-2-methyl-1-phenylhexa-1,5-dien-3-ol
CID 102579772

Frequently Asked Questions

What is the IUPAC name of (1Z,4R,5S)-2-bromo-5-methyl-1-phenylhepta-1,6-dien-4-ol?
The IUPAC name of (1Z,4R,5S)-2-bromo-5-methyl-1-phenylhepta-1,6-dien-4-ol (CID 135041087) is (1Z,4R,5S)-2-bromo-5-methyl-1-phenylhepta-1,6-dien-4-ol.
What is the SMILES notation for (1Z,4R,5S)-2-bromo-5-methyl-1-phenylhepta-1,6-dien-4-ol?
The canonical SMILES for (1Z,4R,5S)-2-bromo-5-methyl-1-phenylhepta-1,6-dien-4-ol is C=C[C@H](C)[C@H](O)C/C(Br)=C/c1ccccc1.
What is the InChIKey of (1Z,4R,5S)-2-bromo-5-methyl-1-phenylhepta-1,6-dien-4-ol?
The InChIKey is WXOMIWDBAHJLGX-NGXJWPQESA-N. The full InChI is InChI=1S/C14H17BrO/c1-3-11(2)14(16)10-13(15)9-12-7-5-4-6-8-12/h3-9,11,14,16H,1,10H2,2H3/b13-9-/t11-,14+/m0/s1.
What are the key properties of (1Z,4R,5S)-2-bromo-5-methyl-1-phenylhepta-1,6-dien-4-ol?
(1Z,4R,5S)-2-bromo-5-methyl-1-phenylhepta-1,6-dien-4-ol has a molecular weight of 281.19 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4R,5S)-2-bromo-5-methyl-1-phenylhepta-1,6-dien-4-ol is sourced from PubChem (CID 135041087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).