2-hydroxypropane-1,2,3-tricarboxylic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene

C16H24O7 — CID 146502814

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene
SMILESC=C(C)[C@H]1CC=C(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H16.C6H8O7/c1-8(2)10-6-4-9(3)5-7-10;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,10H,1,5-7H2,2-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t10-;/m0./s1
InChIKeyUPHTWWMDUXOUOH-PPHPATTJSA-N
MW328.36 g/mol
LogP2.06
Rot. Bonds6

About 2-hydroxypropane-1,2,3-tricarboxylic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene

2-hydroxypropane-1,2,3-tricarboxylic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene (PubChem CID 146502814) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene
PubChem CID146502814
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene
SMILESC=C(C)[C@H]1CC=C(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H16.C6H8O7/c1-8(2)10-6-4-9(3)5-7-10;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,10H,1,5-7H2,2-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t10-;/m0./s1
InChIKeyUPHTWWMDUXOUOH-PPHPATTJSA-N
XLogP2.06
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene (CID 146502814) is 2-hydroxypropane-1,2,3-tricarboxylic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene is C=C(C)[C@H]1CC=C(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene?
The InChIKey is UPHTWWMDUXOUOH-PPHPATTJSA-N. The full InChI is InChI=1S/C10H16.C6H8O7/c1-8(2)10-6-4-9(3)5-7-10;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,10H,1,5-7H2,2-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t10-;/m0./s1.
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene?
2-hydroxypropane-1,2,3-tricarboxylic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene has a molecular weight of 328.36 g/mol, XLogP of 2.06, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene is sourced from PubChem (CID 146502814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).