3-prop-2-enylhex-5-enoylphosphonic acid

C9H15O4P — CID 87462460

IUPAC3-prop-2-enylhex-5-enoylphosphonic acid
SMILESC=CCC(CC=C)CC(=O)P(=O)(O)O
InChIInChI=1S/C9H15O4P/c1-3-5-8(6-4-2)7-9(10)14(11,12)13/h3-4,8H,1-2,5-7H2,(H2,11,12,13)
InChIKeyDFSHBGIQZMNVNF-UHFFFAOYSA-N
MW218.19 g/mol
LogP1.85
Rot. Bonds7

About 3-prop-2-enylhex-5-enoylphosphonic acid

3-prop-2-enylhex-5-enoylphosphonic acid (PubChem CID 87462460) has the molecular formula C9H15O4P and a molecular weight of 218.19 g/mol. Its IUPAC name is 3-prop-2-enylhex-5-enoylphosphonic acid.

Molecular Properties

Compound Name3-prop-2-enylhex-5-enoylphosphonic acid
PubChem CID87462460
Molecular FormulaC9H15O4P
Molecular Weight218.19 g/mol
Exact Mass218.07
IUPAC Name3-prop-2-enylhex-5-enoylphosphonic acid
SMILESC=CCC(CC=C)CC(=O)P(=O)(O)O
InChIInChI=1S/C9H15O4P/c1-3-5-8(6-4-2)7-9(10)14(11,12)13/h3-4,8H,1-2,5-7H2,(H2,11,12,13)
InChIKeyDFSHBGIQZMNVNF-UHFFFAOYSA-N
XLogP1.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.19
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-prop-2-enylhex-5-enehydrazide
CID 176837825
4-ethylhept-6-en-2-one
CID 87771917
hepta-1,6-dien-4-amine;phosphoric acid
CID 87790614
3-(iodomethyl)hex-5-enoyl chloride
CID 87126318
2-prop-2-enylpent-4-en-1-ol
CID 14895210
2-hydroxypent-4-enoate
CID 23063769
(18-oxo-18-phosphonooctadecanoyl)phosphonic acid
CID 19008747
4-(methoxymethyl)hept-6-en-2-one
CID 59855038
4-hydroxyhepta-1,6-dien-3-ylphosphonic acid
CID 19014017
(1-diazo-3-oxo-2-prop-2-enylhex-5-enyl)phosphonic acid
CID 87783120
3-acetylsulfanylbutanoylphosphonic acid
CID 18944917
3-aminohex-5-enoic acid
CID 22142027

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enylhex-5-enoylphosphonic acid?
The IUPAC name of 3-prop-2-enylhex-5-enoylphosphonic acid (CID 87462460) is 3-prop-2-enylhex-5-enoylphosphonic acid.
What is the SMILES notation for 3-prop-2-enylhex-5-enoylphosphonic acid?
The canonical SMILES for 3-prop-2-enylhex-5-enoylphosphonic acid is C=CCC(CC=C)CC(=O)P(=O)(O)O.
What is the InChIKey of 3-prop-2-enylhex-5-enoylphosphonic acid?
The InChIKey is DFSHBGIQZMNVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O4P/c1-3-5-8(6-4-2)7-9(10)14(11,12)13/h3-4,8H,1-2,5-7H2,(H2,11,12,13).
What are the key properties of 3-prop-2-enylhex-5-enoylphosphonic acid?
3-prop-2-enylhex-5-enoylphosphonic acid has a molecular weight of 218.19 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylhex-5-enoylphosphonic acid is sourced from PubChem (CID 87462460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).