(3R)-3-hydroxy-2,6-dimethylhept-5-enoic acid

C9H16O3 — CID 87960704

IUPAC(3R)-3-hydroxy-2,6-dimethylhept-5-enoic acid
SMILESCC(C)=CC[C@@H](O)C(C)C(=O)O
InChIInChI=1S/C9H16O3/c1-6(2)4-5-8(10)7(3)9(11)12/h4,7-8,10H,5H2,1-3H3,(H,11,12)/t7?,8-/m1/s1
InChIKeyFYSMRQJFXUUGIA-BRFYHDHCSA-N
MW172.22 g/mol
LogP1.42
Rot. Bonds4

About (3R)-3-hydroxy-2,6-dimethylhept-5-enoic acid

(3R)-3-hydroxy-2,6-dimethylhept-5-enoic acid (PubChem CID 87960704) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (3R)-3-hydroxy-2,6-dimethylhept-5-enoic acid.

Molecular Properties

Compound Name(3R)-3-hydroxy-2,6-dimethylhept-5-enoic acid
PubChem CID87960704
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(3R)-3-hydroxy-2,6-dimethylhept-5-enoic acid
SMILESCC(C)=CC[C@@H](O)C(C)C(=O)O
InChIInChI=1S/C9H16O3/c1-6(2)4-5-8(10)7(3)9(11)12/h4,7-8,10H,5H2,1-3H3,(H,11,12)/t7?,8-/m1/s1
InChIKeyFYSMRQJFXUUGIA-BRFYHDHCSA-N
XLogP1.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-methylhex-5-enoic acid
CID 174792452
2-(1-hydroxyethyl)-5-methylhex-4-enoic acid
CID 175148500
(3R)-2,6-dimethylhept-5-en-3-ol
CID 141014300
2-chloro-5-methylhex-4-enoic acid
CID 88706204
2,3-dihydroxy-7-methyloct-6-enoic acid
CID 142634036
(3R,4S)-3,7-dimethyloct-6-ene-1,4-diol
CID 162944797
(2S)-5-chloro-3-hydroxy-2-methylpentanoic acid
CID 87872460
5-methyl-2-(4-oxobut-2-en-2-yl)hex-4-enoic acid
CID 154482515
2-(1-hydroxyethyl)-6-methylhept-5-enoic acid
CID 54182717
2,6-dimethylhepta-2,5-diene;(3S)-3-hydroxy-6-methylhept-5-en-2-one
CID 160955603
2,8-dimethyl-5-(3-methylbut-2-enyl)nona-2,7-diene
CID 58242815
(5R)-2,5,8-trimethylnon-7-en-4-one
CID 15382477

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-2,6-dimethylhept-5-enoic acid?
The IUPAC name of (3R)-3-hydroxy-2,6-dimethylhept-5-enoic acid (CID 87960704) is (3R)-3-hydroxy-2,6-dimethylhept-5-enoic acid.
What is the SMILES notation for (3R)-3-hydroxy-2,6-dimethylhept-5-enoic acid?
The canonical SMILES for (3R)-3-hydroxy-2,6-dimethylhept-5-enoic acid is CC(C)=CC[C@@H](O)C(C)C(=O)O.
What is the InChIKey of (3R)-3-hydroxy-2,6-dimethylhept-5-enoic acid?
The InChIKey is FYSMRQJFXUUGIA-BRFYHDHCSA-N. The full InChI is InChI=1S/C9H16O3/c1-6(2)4-5-8(10)7(3)9(11)12/h4,7-8,10H,5H2,1-3H3,(H,11,12)/t7?,8-/m1/s1.
What are the key properties of (3R)-3-hydroxy-2,6-dimethylhept-5-enoic acid?
(3R)-3-hydroxy-2,6-dimethylhept-5-enoic acid has a molecular weight of 172.22 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-2,6-dimethylhept-5-enoic acid is sourced from PubChem (CID 87960704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).