(3S,4S)-4-methyl-7-phenylhept-1-en-6-yn-3-ol

C14H16O — CID 141415978

IUPAC(3S,4S)-4-methyl-7-phenylhept-1-en-6-yn-3-ol
SMILESC=C[C@H](O)[C@@H](C)CC#Cc1ccccc1
InChIInChI=1S/C14H16O/c1-3-14(15)12(2)8-7-11-13-9-5-4-6-10-13/h3-6,9-10,12,14-15H,1,8H2,2H3/t12-,14-/m0/s1
InChIKeyROZMAFOIBANONF-JSGCOSHPSA-N
MW200.28 g/mol
LogP2.61
Rot. Bonds3

About (3S,4S)-4-methyl-7-phenylhept-1-en-6-yn-3-ol

(3S,4S)-4-methyl-7-phenylhept-1-en-6-yn-3-ol (PubChem CID 141415978) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is (3S,4S)-4-methyl-7-phenylhept-1-en-6-yn-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-methyl-7-phenylhept-1-en-6-yn-3-ol
PubChem CID141415978
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name(3S,4S)-4-methyl-7-phenylhept-1-en-6-yn-3-ol
SMILESC=C[C@H](O)[C@@H](C)CC#Cc1ccccc1
InChIInChI=1S/C14H16O/c1-3-14(15)12(2)8-7-11-13-9-5-4-6-10-13/h3-6,9-10,12,14-15H,1,8H2,2H3/t12-,14-/m0/s1
InChIKeyROZMAFOIBANONF-JSGCOSHPSA-N
XLogP2.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-7-phenylhept-1-en-6-yn-3-ol?
The IUPAC name of (3S,4S)-4-methyl-7-phenylhept-1-en-6-yn-3-ol (CID 141415978) is (3S,4S)-4-methyl-7-phenylhept-1-en-6-yn-3-ol.
What is the SMILES notation for (3S,4S)-4-methyl-7-phenylhept-1-en-6-yn-3-ol?
The canonical SMILES for (3S,4S)-4-methyl-7-phenylhept-1-en-6-yn-3-ol is C=C[C@H](O)[C@@H](C)CC#Cc1ccccc1.
What is the InChIKey of (3S,4S)-4-methyl-7-phenylhept-1-en-6-yn-3-ol?
The InChIKey is ROZMAFOIBANONF-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H16O/c1-3-14(15)12(2)8-7-11-13-9-5-4-6-10-13/h3-6,9-10,12,14-15H,1,8H2,2H3/t12-,14-/m0/s1.
What are the key properties of (3S,4S)-4-methyl-7-phenylhept-1-en-6-yn-3-ol?
(3S,4S)-4-methyl-7-phenylhept-1-en-6-yn-3-ol has a molecular weight of 200.28 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-7-phenylhept-1-en-6-yn-3-ol is sourced from PubChem (CID 141415978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).