(E,4S,5S)-5-hydroxy-4-methylhept-2-enoic acid

C8H14O3 — CID 14082278

IUPAC(E,4S,5S)-5-hydroxy-4-methylhept-2-enoic acid
SMILESCC[C@H](O)[C@@H](C)/C=C/C(=O)O
InChIInChI=1S/C8H14O3/c1-3-7(9)6(2)4-5-8(10)11/h4-7,9H,3H2,1-2H3,(H,10,11)/b5-4+/t6-,7-/m0/s1
InChIKeySUTQROWYWGRRPW-UGLWGPHMSA-N
MW158.20 g/mol
LogP1.03
Rot. Bonds4

About (E,4S,5S)-5-hydroxy-4-methylhept-2-enoic acid

(E,4S,5S)-5-hydroxy-4-methylhept-2-enoic acid (PubChem CID 14082278) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (E,4S,5S)-5-hydroxy-4-methylhept-2-enoic acid.

Molecular Properties

Compound Name(E,4S,5S)-5-hydroxy-4-methylhept-2-enoic acid
PubChem CID14082278
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(E,4S,5S)-5-hydroxy-4-methylhept-2-enoic acid
SMILESCC[C@H](O)[C@@H](C)/C=C/C(=O)O
InChIInChI=1S/C8H14O3/c1-3-7(9)6(2)4-5-8(10)11/h4-7,9H,3H2,1-2H3,(H,10,11)/b5-4+/t6-,7-/m0/s1
InChIKeySUTQROWYWGRRPW-UGLWGPHMSA-N
XLogP1.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4S,5S)-5-hydroxy-4-methylhept-2-enoic acid?
The IUPAC name of (E,4S,5S)-5-hydroxy-4-methylhept-2-enoic acid (CID 14082278) is (E,4S,5S)-5-hydroxy-4-methylhept-2-enoic acid.
What is the SMILES notation for (E,4S,5S)-5-hydroxy-4-methylhept-2-enoic acid?
The canonical SMILES for (E,4S,5S)-5-hydroxy-4-methylhept-2-enoic acid is CC[C@H](O)[C@@H](C)/C=C/C(=O)O.
What is the InChIKey of (E,4S,5S)-5-hydroxy-4-methylhept-2-enoic acid?
The InChIKey is SUTQROWYWGRRPW-UGLWGPHMSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-7(9)6(2)4-5-8(10)11/h4-7,9H,3H2,1-2H3,(H,10,11)/b5-4+/t6-,7-/m0/s1.
What are the key properties of (E,4S,5S)-5-hydroxy-4-methylhept-2-enoic acid?
(E,4S,5S)-5-hydroxy-4-methylhept-2-enoic acid has a molecular weight of 158.20 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5S)-5-hydroxy-4-methylhept-2-enoic acid is sourced from PubChem (CID 14082278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).