(5R)-5-methyl-5-[[2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylic acid

C20H28O3 — CID 166445812

IUPAC(5R)-5-methyl-5-[[2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylic acid
SMILESC=C(C=O)C1CCC(C)C1C[C@]1(C)C=CC(C(C)C)=C1C(=O)O
InChIInChI=1S/C20H28O3/c1-12(2)15-8-9-20(5,18(15)19(22)23)10-17-13(3)6-7-16(17)14(4)11-21/h8-9,11-13,16-17H,4,6-7,10H2,1-3,5H3,(H,22,23)/t13?,16?,17?,20-/m0/s1
InChIKeyCSCGDRYDSLORNR-KKKYHNJNSA-N
MW316.44 g/mol
LogP4.41
Rot. Bonds6

About (5R)-5-methyl-5-[[2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylic acid

(5R)-5-methyl-5-[[2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylic acid (PubChem CID 166445812) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (5R)-5-methyl-5-[[2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name(5R)-5-methyl-5-[[2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylic acid
PubChem CID166445812
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(5R)-5-methyl-5-[[2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylic acid
SMILESC=C(C=O)C1CCC(C)C1C[C@]1(C)C=CC(C(C)C)=C1C(=O)O
InChIInChI=1S/C20H28O3/c1-12(2)15-8-9-20(5,18(15)19(22)23)10-17-13(3)6-7-16(17)14(4)11-21/h8-9,11-13,16-17H,4,6-7,10H2,1-3,5H3,(H,22,23)/t13?,16?,17?,20-/m0/s1
InChIKeyCSCGDRYDSLORNR-KKKYHNJNSA-N
XLogP4.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5R)-5-methyl-5-[[2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

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CID 45359512
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CID 46937034
(1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-10-carboxylic acid
CID 15450496
(-)-Rel-acora-2,4(14),8-trien-15-oic acid
CID 51040470
(3aR,5E,9Z,12aS)-1-isopropyl-3a,6-dimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carboxylic acid
CID 5316958
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CID 145721175
(3S,3aS,8aR)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carboxylic acid
CID 15109130
(Z,6R)-6-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
CID 126510743
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(1R,3R,4R,7S,8E,11S)-12-[(E,2R,3S)-6-carboxy-3-hydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid
CID 10982617
(1E,3Z,6R,7R)-6-(2-carboxyethyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-5-[[2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylic acid?
The IUPAC name of (5R)-5-methyl-5-[[2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylic acid (CID 166445812) is (5R)-5-methyl-5-[[2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylic acid.
What is the SMILES notation for (5R)-5-methyl-5-[[2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylic acid?
The canonical SMILES for (5R)-5-methyl-5-[[2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylic acid is C=C(C=O)C1CCC(C)C1C[C@]1(C)C=CC(C(C)C)=C1C(=O)O.
What is the InChIKey of (5R)-5-methyl-5-[[2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylic acid?
The InChIKey is CSCGDRYDSLORNR-KKKYHNJNSA-N. The full InChI is InChI=1S/C20H28O3/c1-12(2)15-8-9-20(5,18(15)19(22)23)10-17-13(3)6-7-16(17)14(4)11-21/h8-9,11-13,16-17H,4,6-7,10H2,1-3,5H3,(H,22,23)/t13?,16?,17?,20-/m0/s1.
What are the key properties of (5R)-5-methyl-5-[[2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylic acid?
(5R)-5-methyl-5-[[2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylic acid has a molecular weight of 316.44 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-5-[[2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 166445812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).