(2R)-2-[(5S)-2,5,6-trimethylcyclohepta-1,6-dien-1-yl]pentanedioic acid

C15H22O4 — CID 95790328

IUPAC(2R)-2-[(5S)-2,5,6-trimethylcyclohepta-1,6-dien-1-yl]pentanedioic acid
SMILESCC1=CC([C@@H](CCC(=O)O)C(=O)O)=C(C)CC[C@@H]1C
InChIInChI=1S/C15H22O4/c1-9-4-5-10(2)13(8-11(9)3)12(15(18)19)6-7-14(16)17/h8-9,12H,4-7H2,1-3H3,(H,16,17)(H,18,19)/t9-,12+/m0/s1
InChIKeyXKUBOSHDPRVCDA-JOYOIKCWSA-N
MW266.34 g/mol
LogP3.24
Rot. Bonds5

About (2R)-2-[(5S)-2,5,6-trimethylcyclohepta-1,6-dien-1-yl]pentanedioic acid

(2R)-2-[(5S)-2,5,6-trimethylcyclohepta-1,6-dien-1-yl]pentanedioic acid (PubChem CID 95790328) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (2R)-2-[(5S)-2,5,6-trimethylcyclohepta-1,6-dien-1-yl]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(5S)-2,5,6-trimethylcyclohepta-1,6-dien-1-yl]pentanedioic acid
PubChem CID95790328
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(2R)-2-[(5S)-2,5,6-trimethylcyclohepta-1,6-dien-1-yl]pentanedioic acid
SMILESCC1=CC([C@@H](CCC(=O)O)C(=O)O)=C(C)CC[C@@H]1C
InChIInChI=1S/C15H22O4/c1-9-4-5-10(2)13(8-11(9)3)12(15(18)19)6-7-14(16)17/h8-9,12H,4-7H2,1-3H3,(H,16,17)(H,18,19)/t9-,12+/m0/s1
InChIKeyXKUBOSHDPRVCDA-JOYOIKCWSA-N
XLogP3.24
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5S)-2,5,6-trimethylcyclohepta-1,6-dien-1-yl]pentanedioic acid?
The IUPAC name of (2R)-2-[(5S)-2,5,6-trimethylcyclohepta-1,6-dien-1-yl]pentanedioic acid (CID 95790328) is (2R)-2-[(5S)-2,5,6-trimethylcyclohepta-1,6-dien-1-yl]pentanedioic acid.
What is the SMILES notation for (2R)-2-[(5S)-2,5,6-trimethylcyclohepta-1,6-dien-1-yl]pentanedioic acid?
The canonical SMILES for (2R)-2-[(5S)-2,5,6-trimethylcyclohepta-1,6-dien-1-yl]pentanedioic acid is CC1=CC([C@@H](CCC(=O)O)C(=O)O)=C(C)CC[C@@H]1C.
What is the InChIKey of (2R)-2-[(5S)-2,5,6-trimethylcyclohepta-1,6-dien-1-yl]pentanedioic acid?
The InChIKey is XKUBOSHDPRVCDA-JOYOIKCWSA-N. The full InChI is InChI=1S/C15H22O4/c1-9-4-5-10(2)13(8-11(9)3)12(15(18)19)6-7-14(16)17/h8-9,12H,4-7H2,1-3H3,(H,16,17)(H,18,19)/t9-,12+/m0/s1.
What are the key properties of (2R)-2-[(5S)-2,5,6-trimethylcyclohepta-1,6-dien-1-yl]pentanedioic acid?
(2R)-2-[(5S)-2,5,6-trimethylcyclohepta-1,6-dien-1-yl]pentanedioic acid has a molecular weight of 266.34 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5S)-2,5,6-trimethylcyclohepta-1,6-dien-1-yl]pentanedioic acid is sourced from PubChem (CID 95790328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).