(1-butylcyclohexa-2,4-dien-1-yl)phosphonic acid

C10H17O3P — CID 150403255

IUPAC(1-butylcyclohexa-2,4-dien-1-yl)phosphonic acid
SMILESCCCCC1(P(=O)(O)O)C=CC=CC1
InChIInChI=1S/C10H17O3P/c1-2-3-7-10(14(11,12)13)8-5-4-6-9-10/h4-6,8H,2-3,7,9H2,1H3,(H2,11,12,13)
InChIKeyHEFHZFDMDNWOSE-UHFFFAOYSA-N
MW216.22 g/mol
LogP2.61
Rot. Bonds4

About (1-butylcyclohexa-2,4-dien-1-yl)phosphonic acid

(1-butylcyclohexa-2,4-dien-1-yl)phosphonic acid (PubChem CID 150403255) has the molecular formula C10H17O3P and a molecular weight of 216.22 g/mol. Its IUPAC name is (1-butylcyclohexa-2,4-dien-1-yl)phosphonic acid.

Molecular Properties

Compound Name(1-butylcyclohexa-2,4-dien-1-yl)phosphonic acid
PubChem CID150403255
Molecular FormulaC10H17O3P
Molecular Weight216.22 g/mol
Exact Mass216.09
IUPAC Name(1-butylcyclohexa-2,4-dien-1-yl)phosphonic acid
SMILESCCCCC1(P(=O)(O)O)C=CC=CC1
InChIInChI=1S/C10H17O3P/c1-2-3-7-10(14(11,12)13)8-5-4-6-9-10/h4-6,8H,2-3,7,9H2,1H3,(H2,11,12,13)
InChIKeyHEFHZFDMDNWOSE-UHFFFAOYSA-N
XLogP2.61
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1-octylcyclohexa-2,4-dien-1-yl)phosphonic acid
CID 171390693
dimethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
CID 137373887
diethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
CID 140676679
2-(1-ethylcyclohexa-2,4-dien-1-yl)ethenol
CID 141230573
diethyl 2-[(1-hexylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
CID 140676685
bis(2-methylpropyl) 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
CID 137373716
5-butyl-5-(2-cyclohexyloxyethenyl)cyclohexa-1,3-diene
CID 139960072
1-propylcyclohexa-2,4-diene-1-carboxylic acid
CID 21221967
(1-propan-2-ylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate
CID 141098914
spiro[4.5]deca-1,3,7,9-tetraene
CID 59741992
[(1S,2R,3S,4S,5R,6R)-2,3-dibutoxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
CID 18394293
2-(1-ethenylcyclohexa-2,4-dien-1-yl)ethanol
CID 151533761

Frequently Asked Questions

What is the IUPAC name of (1-butylcyclohexa-2,4-dien-1-yl)phosphonic acid?
The IUPAC name of (1-butylcyclohexa-2,4-dien-1-yl)phosphonic acid (CID 150403255) is (1-butylcyclohexa-2,4-dien-1-yl)phosphonic acid.
What is the SMILES notation for (1-butylcyclohexa-2,4-dien-1-yl)phosphonic acid?
The canonical SMILES for (1-butylcyclohexa-2,4-dien-1-yl)phosphonic acid is CCCCC1(P(=O)(O)O)C=CC=CC1.
What is the InChIKey of (1-butylcyclohexa-2,4-dien-1-yl)phosphonic acid?
The InChIKey is HEFHZFDMDNWOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17O3P/c1-2-3-7-10(14(11,12)13)8-5-4-6-9-10/h4-6,8H,2-3,7,9H2,1H3,(H2,11,12,13).
What are the key properties of (1-butylcyclohexa-2,4-dien-1-yl)phosphonic acid?
(1-butylcyclohexa-2,4-dien-1-yl)phosphonic acid has a molecular weight of 216.22 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylcyclohexa-2,4-dien-1-yl)phosphonic acid is sourced from PubChem (CID 150403255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).