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

C14H25O3P — CID 171390693

IUPAC(1-octylcyclohexa-2,4-dien-1-yl)phosphonic acid
SMILESCCCCCCCCC1(P(=O)(O)O)C=CC=CC1
InChIInChI=1S/C14H25O3P/c1-2-3-4-5-6-8-11-14(18(15,16)17)12-9-7-10-13-14/h7,9-10,12H,2-6,8,11,13H2,1H3,(H2,15,16,17)
InChIKeyOJYNTAFSVHBUIT-UHFFFAOYSA-N
MW272.32 g/mol
LogP4.17
Rot. Bonds8

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

(1-octylcyclohexa-2,4-dien-1-yl)phosphonic acid (PubChem CID 171390693) has the molecular formula C14H25O3P and a molecular weight of 272.32 g/mol. Its IUPAC name is (1-octylcyclohexa-2,4-dien-1-yl)phosphonic acid.

Molecular Properties

Compound Name(1-octylcyclohexa-2,4-dien-1-yl)phosphonic acid
PubChem CID171390693
Molecular FormulaC14H25O3P
Molecular Weight272.32 g/mol
Exact Mass272.15
IUPAC Name(1-octylcyclohexa-2,4-dien-1-yl)phosphonic acid
SMILESCCCCCCCCC1(P(=O)(O)O)C=CC=CC1
InChIInChI=1S/C14H25O3P/c1-2-3-4-5-6-8-11-14(18(15,16)17)12-9-7-10-13-14/h7,9-10,12H,2-6,8,11,13H2,1H3,(H2,15,16,17)
InChIKeyOJYNTAFSVHBUIT-UHFFFAOYSA-N
XLogP4.17
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1-butylcyclohexa-2,4-dien-1-yl)phosphonic acid
CID 150403255
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
bis(2-methylpropyl) 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
CID 137373716
N,N-dimethyl-1-(1-octadecylcyclohexa-2,4-dien-1-yl)methanamine;hydrochloride
CID 175492807
dodecane;phosphoric acid
CID 88801558
1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 174885576
cyclohexane;phosphoric acid;bis(tetradecane)
CID 175142531
5-butyl-5-(2-cyclohexyloxyethenyl)cyclohexa-1,3-diene
CID 139960072
2-(1-ethylcyclohexa-2,4-dien-1-yl)ethenol
CID 141230573
2-methyl-2-nonadecyloxirane;phosphoric acid
CID 87754305
hexakis(decane);hydroxy dihydrogen phosphate
CID 173398841

Frequently Asked Questions

What is the IUPAC name of (1-octylcyclohexa-2,4-dien-1-yl)phosphonic acid?
The IUPAC name of (1-octylcyclohexa-2,4-dien-1-yl)phosphonic acid (CID 171390693) is (1-octylcyclohexa-2,4-dien-1-yl)phosphonic acid.
What is the SMILES notation for (1-octylcyclohexa-2,4-dien-1-yl)phosphonic acid?
The canonical SMILES for (1-octylcyclohexa-2,4-dien-1-yl)phosphonic acid is CCCCCCCCC1(P(=O)(O)O)C=CC=CC1.
What is the InChIKey of (1-octylcyclohexa-2,4-dien-1-yl)phosphonic acid?
The InChIKey is OJYNTAFSVHBUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25O3P/c1-2-3-4-5-6-8-11-14(18(15,16)17)12-9-7-10-13-14/h7,9-10,12H,2-6,8,11,13H2,1H3,(H2,15,16,17).
What are the key properties of (1-octylcyclohexa-2,4-dien-1-yl)phosphonic acid?
(1-octylcyclohexa-2,4-dien-1-yl)phosphonic acid has a molecular weight of 272.32 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-octylcyclohexa-2,4-dien-1-yl)phosphonic acid is sourced from PubChem (CID 171390693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).