2-(1-hydroxyethyl)-6-methylhept-5-enoic acid

C10H18O3 — CID 54182717

IUPAC2-(1-hydroxyethyl)-6-methylhept-5-enoic acid
SMILESCC(C)=CCCC(C(=O)O)C(C)O
InChIInChI=1S/C10H18O3/c1-7(2)5-4-6-9(8(3)11)10(12)13/h5,8-9,11H,4,6H2,1-3H3,(H,12,13)
InChIKeyPCYLJQVFNRWIBK-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.81
Rot. Bonds5

About 2-(1-hydroxyethyl)-6-methylhept-5-enoic acid

2-(1-hydroxyethyl)-6-methylhept-5-enoic acid (PubChem CID 54182717) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-(1-hydroxyethyl)-6-methylhept-5-enoic acid.

Molecular Properties

Compound Name2-(1-hydroxyethyl)-6-methylhept-5-enoic acid
PubChem CID54182717
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2-(1-hydroxyethyl)-6-methylhept-5-enoic acid
SMILESCC(C)=CCCC(C(=O)O)C(C)O
InChIInChI=1S/C10H18O3/c1-7(2)5-4-6-9(8(3)11)10(12)13/h5,8-9,11H,4,6H2,1-3H3,(H,12,13)
InChIKeyPCYLJQVFNRWIBK-UHFFFAOYSA-N
XLogP1.81
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.81
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

3,7-dimethyl-2-propyloct-6-enoic acid
CID 91153556
2-(1-hydroxyethyl)-5-methylhex-4-enoic acid
CID 175148500
5,9-dimethyl-2-propan-2-yldec-8-enoic acid
CID 87889859
2,3-dihydroxy-7-methyloct-6-enoic acid
CID 142634036
(3R)-3-hydroxy-7-methyloct-6-enoic acid
CID 14333599
3,3,4,8-tetramethylnon-7-en-2-ol
CID 58555248
2-hydroxy-7-methyloct-6-enoic acid
CID 141345333
bis((6S)-2,6-dimethyloct-2-ene);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 158174482
(5E)-2,6,10-trimethylundeca-5,9-dienoic acid
CID 10036589
(Z)-2-(1-hydroxyethyl)octadec-9-enoic acid
CID 141002833
2,2,3,7-tetramethyloct-6-enyl acetate
CID 155155943
2,6-dimethylhept-5-enal
CID 158364508

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethyl)-6-methylhept-5-enoic acid?
The IUPAC name of 2-(1-hydroxyethyl)-6-methylhept-5-enoic acid (CID 54182717) is 2-(1-hydroxyethyl)-6-methylhept-5-enoic acid.
What is the SMILES notation for 2-(1-hydroxyethyl)-6-methylhept-5-enoic acid?
The canonical SMILES for 2-(1-hydroxyethyl)-6-methylhept-5-enoic acid is CC(C)=CCCC(C(=O)O)C(C)O.
What is the InChIKey of 2-(1-hydroxyethyl)-6-methylhept-5-enoic acid?
The InChIKey is PCYLJQVFNRWIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-7(2)5-4-6-9(8(3)11)10(12)13/h5,8-9,11H,4,6H2,1-3H3,(H,12,13).
What are the key properties of 2-(1-hydroxyethyl)-6-methylhept-5-enoic acid?
2-(1-hydroxyethyl)-6-methylhept-5-enoic acid has a molecular weight of 186.25 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethyl)-6-methylhept-5-enoic acid is sourced from PubChem (CID 54182717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).