(1E,3R)-6-methyl-1-phenylhepta-1,6-dien-4-yn-3-ol

C14H14O — CID 71614789

IUPAC(1E,3R)-6-methyl-1-phenylhepta-1,6-dien-4-yn-3-ol
SMILESC=C(C)C#C[C@H](O)/C=C/c1ccccc1
InChIInChI=1S/C14H14O/c1-12(2)8-10-14(15)11-9-13-6-4-3-5-7-13/h3-7,9,11,14-15H,1H2,2H3/b11-9+/t14-/m0/s1
InChIKeyXBDLDZNEMOFJAN-MARXPDLDSA-N
MW198.26 g/mol
LogP2.64
Rot. Bonds2

About (1E,3R)-6-methyl-1-phenylhepta-1,6-dien-4-yn-3-ol

(1E,3R)-6-methyl-1-phenylhepta-1,6-dien-4-yn-3-ol (PubChem CID 71614789) has the molecular formula C14H14O and a molecular weight of 198.26 g/mol. Its IUPAC name is (1E,3R)-6-methyl-1-phenylhepta-1,6-dien-4-yn-3-ol.

Molecular Properties

Compound Name(1E,3R)-6-methyl-1-phenylhepta-1,6-dien-4-yn-3-ol
PubChem CID71614789
Molecular FormulaC14H14O
Molecular Weight198.26 g/mol
Exact Mass198.10
IUPAC Name(1E,3R)-6-methyl-1-phenylhepta-1,6-dien-4-yn-3-ol
SMILESC=C(C)C#C[C@H](O)/C=C/c1ccccc1
InChIInChI=1S/C14H14O/c1-12(2)8-10-14(15)11-9-13-6-4-3-5-7-13/h3-7,9,11,14-15H,1H2,2H3/b11-9+/t14-/m0/s1
InChIKeyXBDLDZNEMOFJAN-MARXPDLDSA-N
XLogP2.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-6,6-dimethyl-1-phenylhept-1-en-4-yn-3-ol
CID 102383494
1-phenylpent-1-en-4-yn-3-ol
CID 570771
(E,3R)-6,6-diethoxy-1-phenylhex-1-en-4-yn-3-ol
CID 101388650
(Z,2R)-4-phenylbut-3-en-2-ol
CID 11457765
3-phenylprop-2-ene-1,1-diol
CID 54432533
(E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoic acid
CID 23051861
[5-methyl-3-[(E)-2-phenylethenyl]hex-5-en-1-ynyl]benzene
CID 101459398
2-methylprop-1-ene;prop-1-enylbenzene
CID 159398711
(E,3S)-1-phenylpent-1-en-3-ol
CID 10654561
trimethyl(2-phenylethenyl)phosphanium
CID 69015838
(1E,3S,4S)-4-ethenyl-6-methyl-1-phenylhepta-1,5-dien-3-ol
CID 102250651
(1E,3R,5S,6E)-1,7-diphenylhepta-1,6-diene-3,5-diol
CID 122402908

Frequently Asked Questions

What is the IUPAC name of (1E,3R)-6-methyl-1-phenylhepta-1,6-dien-4-yn-3-ol?
The IUPAC name of (1E,3R)-6-methyl-1-phenylhepta-1,6-dien-4-yn-3-ol (CID 71614789) is (1E,3R)-6-methyl-1-phenylhepta-1,6-dien-4-yn-3-ol.
What is the SMILES notation for (1E,3R)-6-methyl-1-phenylhepta-1,6-dien-4-yn-3-ol?
The canonical SMILES for (1E,3R)-6-methyl-1-phenylhepta-1,6-dien-4-yn-3-ol is C=C(C)C#C[C@H](O)/C=C/c1ccccc1.
What is the InChIKey of (1E,3R)-6-methyl-1-phenylhepta-1,6-dien-4-yn-3-ol?
The InChIKey is XBDLDZNEMOFJAN-MARXPDLDSA-N. The full InChI is InChI=1S/C14H14O/c1-12(2)8-10-14(15)11-9-13-6-4-3-5-7-13/h3-7,9,11,14-15H,1H2,2H3/b11-9+/t14-/m0/s1.
What are the key properties of (1E,3R)-6-methyl-1-phenylhepta-1,6-dien-4-yn-3-ol?
(1E,3R)-6-methyl-1-phenylhepta-1,6-dien-4-yn-3-ol has a molecular weight of 198.26 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3R)-6-methyl-1-phenylhepta-1,6-dien-4-yn-3-ol is sourced from PubChem (CID 71614789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).