(E)-6-[4-[(E)-5-carboxy-4,4-dimethylpent-1-enyl]phenyl]-3,3-dimethylhex-5-enoic acid

C22H30O4 — CID 14614351

IUPAC(E)-6-[4-[(E)-5-carboxy-4,4-dimethylpent-1-enyl]phenyl]-3,3-dimethylhex-5-enoic acid
SMILESCC(C)(C/C=C/c1ccc(/C=C/CC(C)(C)CC(=O)O)cc1)CC(=O)O
InChIInChI=1S/C22H30O4/c1-21(2,15-19(23)24)13-5-7-17-9-11-18(12-10-17)8-6-14-22(3,4)16-20(25)26/h5-12H,13-16H2,1-4H3,(H,23,24)(H,25,26)/b7-5+,8-6+
InChIKeyMDPOYQZCXPBZJP-KQQUZDAGSA-N
MW358.48 g/mol
LogP5.49
Rot. Bonds10

About (E)-6-[4-[(E)-5-carboxy-4,4-dimethylpent-1-enyl]phenyl]-3,3-dimethylhex-5-enoic acid

(E)-6-[4-[(E)-5-carboxy-4,4-dimethylpent-1-enyl]phenyl]-3,3-dimethylhex-5-enoic acid (PubChem CID 14614351) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (E)-6-[4-[(E)-5-carboxy-4,4-dimethylpent-1-enyl]phenyl]-3,3-dimethylhex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[4-[(E)-5-carboxy-4,4-dimethylpent-1-enyl]phenyl]-3,3-dimethylhex-5-enoic acid
PubChem CID14614351
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(E)-6-[4-[(E)-5-carboxy-4,4-dimethylpent-1-enyl]phenyl]-3,3-dimethylhex-5-enoic acid
SMILESCC(C)(C/C=C/c1ccc(/C=C/CC(C)(C)CC(=O)O)cc1)CC(=O)O
InChIInChI=1S/C22H30O4/c1-21(2,15-19(23)24)13-5-7-17-9-11-18(12-10-17)8-6-14-22(3,4)16-20(25)26/h5-12H,13-16H2,1-4H3,(H,23,24)(H,25,26)/b7-5+,8-6+
InChIKeyMDPOYQZCXPBZJP-KQQUZDAGSA-N
XLogP5.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[4-[(E)-5-carboxy-4,4-dimethylpent-1-enyl]phenyl]-3,3-dimethylhex-5-enoic acid?
The IUPAC name of (E)-6-[4-[(E)-5-carboxy-4,4-dimethylpent-1-enyl]phenyl]-3,3-dimethylhex-5-enoic acid (CID 14614351) is (E)-6-[4-[(E)-5-carboxy-4,4-dimethylpent-1-enyl]phenyl]-3,3-dimethylhex-5-enoic acid.
What is the SMILES notation for (E)-6-[4-[(E)-5-carboxy-4,4-dimethylpent-1-enyl]phenyl]-3,3-dimethylhex-5-enoic acid?
The canonical SMILES for (E)-6-[4-[(E)-5-carboxy-4,4-dimethylpent-1-enyl]phenyl]-3,3-dimethylhex-5-enoic acid is CC(C)(C/C=C/c1ccc(/C=C/CC(C)(C)CC(=O)O)cc1)CC(=O)O.
What is the InChIKey of (E)-6-[4-[(E)-5-carboxy-4,4-dimethylpent-1-enyl]phenyl]-3,3-dimethylhex-5-enoic acid?
The InChIKey is MDPOYQZCXPBZJP-KQQUZDAGSA-N. The full InChI is InChI=1S/C22H30O4/c1-21(2,15-19(23)24)13-5-7-17-9-11-18(12-10-17)8-6-14-22(3,4)16-20(25)26/h5-12H,13-16H2,1-4H3,(H,23,24)(H,25,26)/b7-5+,8-6+.
What are the key properties of (E)-6-[4-[(E)-5-carboxy-4,4-dimethylpent-1-enyl]phenyl]-3,3-dimethylhex-5-enoic acid?
(E)-6-[4-[(E)-5-carboxy-4,4-dimethylpent-1-enyl]phenyl]-3,3-dimethylhex-5-enoic acid has a molecular weight of 358.48 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[4-[(E)-5-carboxy-4,4-dimethylpent-1-enyl]phenyl]-3,3-dimethylhex-5-enoic acid is sourced from PubChem (CID 14614351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).