7-[(3S)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

C18H28O3 — CID 57096829

IUPAC7-[(3S)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
SMILESCC(=O)C1C2CC(C[C@@H]1CC=CCCCC(=O)O)C2(C)C
InChIInChI=1S/C18H28O3/c1-12(19)17-13(8-6-4-5-7-9-16(20)21)10-14-11-15(17)18(14,2)3/h4,6,13-15,17H,5,7-11H2,1-3H3,(H,20,21)/t13-,14?,15?,17?/m0/s1
InChIKeyKJBJBFSBIUNXNQ-DPGVGJJJSA-N
MW292.42 g/mol
LogP4.07
Rot. Bonds7

About 7-[(3S)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

7-[(3S)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (PubChem CID 57096829) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 7-[(3S)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(3S)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
PubChem CID57096829
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name7-[(3S)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
SMILESCC(=O)C1C2CC(C[C@@H]1CC=CCCCC(=O)O)C2(C)C
InChIInChI=1S/C18H28O3/c1-12(19)17-13(8-6-4-5-7-9-16(20)21)10-14-11-15(17)18(14,2)3/h4,6,13-15,17H,5,7-11H2,1-3H3,(H,20,21)/t13-,14?,15?,17?/m0/s1
InChIKeyKJBJBFSBIUNXNQ-DPGVGJJJSA-N
XLogP4.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-[(3S)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-7-[2-[(4-ethylphenyl)sulfonylamino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 14396193
(Z)-7-[(1S,2S,3S,5R)-6,6-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 88651085
(Z)-7-[(1S,2S,3S,5S)-2-[(E,3R)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 10477807
(Z)-7-[(1S,2R,3R,5R)-2-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 59032840
(Z)-8-[(1R,2R,5R)-3-[(3S)-3-hydroxyoctyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]oct-6-enoic acid
CID 59915121
(Z)-7-[(1R,2S,4S)-2,4-dihydroxycyclopentyl]hept-5-enoic acid
CID 118934373
(E)-7-[(1S,2R,3R,5S)-3-[(3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 166640030
(Z)-7-[(1R,2S,3S,5R)-3-[(E,3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 133126732
7-[(1S,5R)-3-(hex-1-enoxysulfinylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 54477889
N-[(1S,3S,5R)-3-[(Z)-7-hydroxyhept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]butanamide
CID 59889995
7-[(1S,2S,5R)-3-[(4-bromophenoxy)sulfinylamino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 54256851
(Z)-7-(2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid
CID 70511264

Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The IUPAC name of 7-[(3S)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (CID 57096829) is 7-[(3S)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(3S)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for 7-[(3S)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is CC(=O)C1C2CC(C[C@@H]1CC=CCCCC(=O)O)C2(C)C.
What is the InChIKey of 7-[(3S)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The InChIKey is KJBJBFSBIUNXNQ-DPGVGJJJSA-N. The full InChI is InChI=1S/C18H28O3/c1-12(19)17-13(8-6-4-5-7-9-16(20)21)10-14-11-15(17)18(14,2)3/h4,6,13-15,17H,5,7-11H2,1-3H3,(H,20,21)/t13-,14?,15?,17?/m0/s1.
What are the key properties of 7-[(3S)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
7-[(3S)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid has a molecular weight of 292.42 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 57096829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).