(4,4-dimethylcyclohexa-1,5-dien-1-yl) dipropan-2-yl phosphate

C14H25O4P — CID 12063519

IUPAC(4,4-dimethylcyclohexa-1,5-dien-1-yl) dipropan-2-yl phosphate
SMILESCC(C)OP(=O)(OC1=CCC(C)(C)C=C1)OC(C)C
InChIInChI=1S/C14H25O4P/c1-11(2)16-19(15,17-12(3)4)18-13-7-9-14(5,6)10-8-13/h7-9,11-12H,10H2,1-6H3
InChIKeyHKWKOJBYWYPPTO-UHFFFAOYSA-N
MW288.32 g/mol
LogP4.83
Rot. Bonds6

About (4,4-dimethylcyclohexa-1,5-dien-1-yl) dipropan-2-yl phosphate

(4,4-dimethylcyclohexa-1,5-dien-1-yl) dipropan-2-yl phosphate (PubChem CID 12063519) has the molecular formula C14H25O4P and a molecular weight of 288.32 g/mol. Its IUPAC name is (4,4-dimethylcyclohexa-1,5-dien-1-yl) dipropan-2-yl phosphate.

Molecular Properties

Compound Name(4,4-dimethylcyclohexa-1,5-dien-1-yl) dipropan-2-yl phosphate
PubChem CID12063519
Molecular FormulaC14H25O4P
Molecular Weight288.32 g/mol
Exact Mass288.15
IUPAC Name(4,4-dimethylcyclohexa-1,5-dien-1-yl) dipropan-2-yl phosphate
SMILESCC(C)OP(=O)(OC1=CCC(C)(C)C=C1)OC(C)C
InChIInChI=1S/C14H25O4P/c1-11(2)16-19(15,17-12(3)4)18-13-7-9-14(5,6)10-8-13/h7-9,11-12H,10H2,1-6H3
InChIKeyHKWKOJBYWYPPTO-UHFFFAOYSA-N
XLogP4.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl [(E,3R)-2-methylhex-4-en-3-yl] phosphate
CID 10988693
[(E)-4,4-dimethylpent-2-enyl] dipropan-2-yl phosphate
CID 135073012
1,5-Cyclohexadien-1-yl dimethyl phosphate
CID 24976317
Sodium (3-tert-butylbenzene-6-id-1-yl) dihydrogen phosphate
CID 87702543
(1-Dimethoxyphosphoryl-6,6-dimethylcyclohexa-2,4-dien-1-yl) ethyl hydrogen phosphate
CID 88741502
[(3Z,7E,9Z)-6,6-dimethyl-5-methylidenedodeca-1,3,7,9,11-pentaen-2-yl] [(3E)-hexa-1,3,5-trien-3-yl] hydrogen phosphate
CID 139495312
Cyclohexa-2,4-dien-1-yl diethyl phosphate
CID 141362252
Chloro-(6,6-dimethylcyclohexa-2,4-dien-1-yl)oxyphosphinic acid
CID 152307765
Methyl (6-methylcyclohexa-2,4-dien-1-yl) hydrogen phosphate
CID 160223159
[(E)-2,6-dimethylhept-4-en-3-yl] diethyl phosphate
CID 11076762
Carbon monoxide;(4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate;iron
CID 11315546
(4,4-Dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate
CID 11315547

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylcyclohexa-1,5-dien-1-yl) dipropan-2-yl phosphate?
The IUPAC name of (4,4-dimethylcyclohexa-1,5-dien-1-yl) dipropan-2-yl phosphate (CID 12063519) is (4,4-dimethylcyclohexa-1,5-dien-1-yl) dipropan-2-yl phosphate.
What is the SMILES notation for (4,4-dimethylcyclohexa-1,5-dien-1-yl) dipropan-2-yl phosphate?
The canonical SMILES for (4,4-dimethylcyclohexa-1,5-dien-1-yl) dipropan-2-yl phosphate is CC(C)OP(=O)(OC1=CCC(C)(C)C=C1)OC(C)C.
What is the InChIKey of (4,4-dimethylcyclohexa-1,5-dien-1-yl) dipropan-2-yl phosphate?
The InChIKey is HKWKOJBYWYPPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25O4P/c1-11(2)16-19(15,17-12(3)4)18-13-7-9-14(5,6)10-8-13/h7-9,11-12H,10H2,1-6H3.
What are the key properties of (4,4-dimethylcyclohexa-1,5-dien-1-yl) dipropan-2-yl phosphate?
(4,4-dimethylcyclohexa-1,5-dien-1-yl) dipropan-2-yl phosphate has a molecular weight of 288.32 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylcyclohexa-1,5-dien-1-yl) dipropan-2-yl phosphate is sourced from PubChem (CID 12063519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).