hex-3-en-1-ol;2-methylidenebutanedioic acid

C11H18O5 — CID 174232748

IUPAChex-3-en-1-ol;2-methylidenebutanedioic acid
SMILESC=C(CC(=O)O)C(=O)O.CCC=CCCO
InChIInChI=1S/C6H12O.C5H6O4/c1-2-3-4-5-6-7;1-3(5(8)9)2-4(6)7/h3-4,7H,2,5-6H2,1H3;1-2H2,(H,6,7)(H,8,9)
InChIKeyPWFOQQRBKWKVCG-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.44
Rot. Bonds6

About hex-3-en-1-ol;2-methylidenebutanedioic acid

hex-3-en-1-ol;2-methylidenebutanedioic acid (PubChem CID 174232748) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is hex-3-en-1-ol;2-methylidenebutanedioic acid.

Molecular Properties

Compound Namehex-3-en-1-ol;2-methylidenebutanedioic acid
PubChem CID174232748
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namehex-3-en-1-ol;2-methylidenebutanedioic acid
SMILESC=C(CC(=O)O)C(=O)O.CCC=CCCO
InChIInChI=1S/C6H12O.C5H6O4/c1-2-3-4-5-6-7;1-3(5(8)9)2-4(6)7/h3-4,7H,2,5-6H2,1H3;1-2H2,(H,6,7)(H,8,9)
InChIKeyPWFOQQRBKWKVCG-UHFFFAOYSA-N
XLogP1.44
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hex-3-en-1-ol;propanoic acid
CID 71381024
2-methylbuta-1,3-diene;2-methylidenebutanedioic acid
CID 162113299
2-methylidenebutanedioic acid;zirconium
CID 158245785
methane;2-methylidenebutanedioic acid
CID 158038738
hexadecan-1-ol;2-methylidenebutanedioic acid
CID 174634850
2-methylidenebutanedioic acid;trimethylazanium;chloride
CID 157060052
non-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid
CID 175499426
potassium;sodium;hydride;2-methylidenebutanedioic acid
CID 174838643
2-[2-(2-hydroxyethoxy)ethoxy]ethanol;2-methylidenebutanedioic acid
CID 159631548
ethenoxyethene;2-methylidenebutanedioic acid
CID 159680731
2-methylprop-2-enoic acid;oct-3-ene
CID 155128147
(Z)-hex-3-en-1-ol;oct-3-enoic acid;(Z)-oct-5-enoic acid
CID 175781756

Frequently Asked Questions

What is the IUPAC name of hex-3-en-1-ol;2-methylidenebutanedioic acid?
The IUPAC name of hex-3-en-1-ol;2-methylidenebutanedioic acid (CID 174232748) is hex-3-en-1-ol;2-methylidenebutanedioic acid.
What is the SMILES notation for hex-3-en-1-ol;2-methylidenebutanedioic acid?
The canonical SMILES for hex-3-en-1-ol;2-methylidenebutanedioic acid is C=C(CC(=O)O)C(=O)O.CCC=CCCO.
What is the InChIKey of hex-3-en-1-ol;2-methylidenebutanedioic acid?
The InChIKey is PWFOQQRBKWKVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.C5H6O4/c1-2-3-4-5-6-7;1-3(5(8)9)2-4(6)7/h3-4,7H,2,5-6H2,1H3;1-2H2,(H,6,7)(H,8,9).
What are the key properties of hex-3-en-1-ol;2-methylidenebutanedioic acid?
hex-3-en-1-ol;2-methylidenebutanedioic acid has a molecular weight of 230.26 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-en-1-ol;2-methylidenebutanedioic acid is sourced from PubChem (CID 174232748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).