(4R,5R)-5-[2-[(1S)-1,3-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-5-methyl-4-propan-2-ylcyclopentene-1-carbaldehyde

C20H30O2 — CID 11392483

IUPAC(4R,5R)-5-[2-[(1S)-1,3-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-5-methyl-4-propan-2-ylcyclopentene-1-carbaldehyde
SMILESCC1=C[C@@](C)(CC[C@@]2(C)C(C=O)=CC[C@@H]2C(C)C)CCC1=O
InChIInChI=1S/C20H30O2/c1-14(2)17-7-6-16(13-21)20(17,5)11-10-19(4)9-8-18(22)15(3)12-19/h6,12-14,17H,7-11H2,1-5H3/t17-,19-,20+/m1/s1
InChIKeyAXFKDFUTMWUQPY-RLLQIKCJSA-N
MW302.46 g/mol
LogP4.89
Rot. Bonds5

About (4R,5R)-5-[2-[(1S)-1,3-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-5-methyl-4-propan-2-ylcyclopentene-1-carbaldehyde

(4R,5R)-5-[2-[(1S)-1,3-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-5-methyl-4-propan-2-ylcyclopentene-1-carbaldehyde (PubChem CID 11392483) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (4R,5R)-5-[2-[(1S)-1,3-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-5-methyl-4-propan-2-ylcyclopentene-1-carbaldehyde.

Molecular Properties

Compound Name(4R,5R)-5-[2-[(1S)-1,3-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-5-methyl-4-propan-2-ylcyclopentene-1-carbaldehyde
PubChem CID11392483
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(4R,5R)-5-[2-[(1S)-1,3-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-5-methyl-4-propan-2-ylcyclopentene-1-carbaldehyde
SMILESCC1=C[C@@](C)(CC[C@@]2(C)C(C=O)=CC[C@@H]2C(C)C)CCC1=O
InChIInChI=1S/C20H30O2/c1-14(2)17-7-6-16(13-21)20(17,5)11-10-19(4)9-8-18(22)15(3)12-19/h6,12-14,17H,7-11H2,1-5H3/t17-,19-,20+/m1/s1
InChIKeyAXFKDFUTMWUQPY-RLLQIKCJSA-N
XLogP4.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,5R)-5-[2-[(1S)-1,3-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-5-methyl-4-propan-2-ylcyclopentene-1-carbaldehyde with MolForge

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Launch Full Analysis

Related Compounds

2-[(1S)-1-methyl-3-propan-2-ylcyclopent-2-en-1-yl]acetaldehyde
CID 11263703
2-(1-methyl-2-oxo-5-propan-2-ylcyclopentyl)acetaldehyde
CID 86213229
(1R,4aR,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,5,6-tetrahydronaphthalene-4a,8a-diamine
CID 121420218
cis-(2R,3R)-2-but-3-enyl-2-methyl-3-propan-2-ylcyclopentan-1-one
CID 11424115
(4E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione
CID 135042671
cis-(2S,3S)-2-methyl-3-propan-2-yl-2-prop-2-enylcyclopentan-1-one
CID 11171336
cis-(3S,4R)-3-but-3-enyl-3-methyl-4-propan-2-ylcyclopentan-1-one
CID 102312000
(5S,6R)-6-[[(2S)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl]-5,6-dimethylcyclohexene-1-carbaldehyde
CID 163047594
(1R,5R,8R)-4,4,8-trimethyl-9-oxotricyclo[3.3.3.01,5]undec-2-ene-2-carbaldehyde
CID 14239548
3-(4-ethyl-4-methylcyclohexen-1-yl)-2-methylpropanal
CID 151351842
2-methyl-4-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]cyclohex-2-en-1-one
CID 18649848
2-[(Z)-5-iodopent-4-enyl]-2-methyl-3-propan-2-ylcyclopentan-1-one
CID 101389500

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[2-[(1S)-1,3-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-5-methyl-4-propan-2-ylcyclopentene-1-carbaldehyde?
The IUPAC name of (4R,5R)-5-[2-[(1S)-1,3-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-5-methyl-4-propan-2-ylcyclopentene-1-carbaldehyde (CID 11392483) is (4R,5R)-5-[2-[(1S)-1,3-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-5-methyl-4-propan-2-ylcyclopentene-1-carbaldehyde.
What is the SMILES notation for (4R,5R)-5-[2-[(1S)-1,3-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-5-methyl-4-propan-2-ylcyclopentene-1-carbaldehyde?
The canonical SMILES for (4R,5R)-5-[2-[(1S)-1,3-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-5-methyl-4-propan-2-ylcyclopentene-1-carbaldehyde is CC1=C[C@@](C)(CC[C@@]2(C)C(C=O)=CC[C@@H]2C(C)C)CCC1=O.
What is the InChIKey of (4R,5R)-5-[2-[(1S)-1,3-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-5-methyl-4-propan-2-ylcyclopentene-1-carbaldehyde?
The InChIKey is AXFKDFUTMWUQPY-RLLQIKCJSA-N. The full InChI is InChI=1S/C20H30O2/c1-14(2)17-7-6-16(13-21)20(17,5)11-10-19(4)9-8-18(22)15(3)12-19/h6,12-14,17H,7-11H2,1-5H3/t17-,19-,20+/m1/s1.
What are the key properties of (4R,5R)-5-[2-[(1S)-1,3-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-5-methyl-4-propan-2-ylcyclopentene-1-carbaldehyde?
(4R,5R)-5-[2-[(1S)-1,3-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-5-methyl-4-propan-2-ylcyclopentene-1-carbaldehyde has a molecular weight of 302.46 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[2-[(1S)-1,3-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-5-methyl-4-propan-2-ylcyclopentene-1-carbaldehyde is sourced from PubChem (CID 11392483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).