(4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde

C15H24O3 — CID 170070062

IUPAC(4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
SMILESC=C(C)[C@H]1CCC(C=O)=CC1C(OCC)OCC
InChIInChI=1S/C15H24O3/c1-5-17-15(18-6-2)14-9-12(10-16)7-8-13(14)11(3)4/h9-10,13-15H,3,5-8H2,1-2,4H3/t13-,14?/m1/s1
InChIKeyFPTLBIZZWBUVSF-KWCCSABGSA-N
MW252.35 g/mol
LogP3.11
Rot. Bonds7

About (4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde

(4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde (PubChem CID 170070062) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
PubChem CID170070062
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
SMILESC=C(C)[C@H]1CCC(C=O)=CC1C(OCC)OCC
InChIInChI=1S/C15H24O3/c1-5-17-15(18-6-2)14-9-12(10-16)7-8-13(14)11(3)4/h9-10,13-15H,3,5-8H2,1-2,4H3/t13-,14?/m1/s1
InChIKeyFPTLBIZZWBUVSF-KWCCSABGSA-N
XLogP3.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cristaxenicin A
CID 71517840
(4R,5R)-4-(dimethoxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 138606720
[(1R,5R,6R)-6-dimethoxymethyl-5-isopropyl-2-methyl-cyclohex-2-enyl]-acetaldehyde
CID 11322786
4-(Diethoxymethyl)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
CID 71321453
3-(Diethoxymethyl)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
CID 78130438
2-[(1R,5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde
CID 87926251
Butane;1,1-diethoxyethane;4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
CID 88639897
[(E)-[(1R,4aS,6Z,11aR)-1-acetyloxy-7-formyl-4-(4-methylpent-3-enoyl)-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl] acetate
CID 89341976
(3S,5R)-4-(methoxymethoxy)-3-methyl-5-propylcyclohexene-1-carbaldehyde
CID 118018402
(4R)-4-(dimethoxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 138606719
(4R,5R)-4-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
CID 11117756
(4S,5S)-4-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
CID 11138842

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde?
The IUPAC name of (4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde (CID 170070062) is (4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde.
What is the SMILES notation for (4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde?
The canonical SMILES for (4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde is C=C(C)[C@H]1CCC(C=O)=CC1C(OCC)OCC.
What is the InChIKey of (4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde?
The InChIKey is FPTLBIZZWBUVSF-KWCCSABGSA-N. The full InChI is InChI=1S/C15H24O3/c1-5-17-15(18-6-2)14-9-12(10-16)7-8-13(14)11(3)4/h9-10,13-15H,3,5-8H2,1-2,4H3/t13-,14?/m1/s1.
What are the key properties of (4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde?
(4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde has a molecular weight of 252.35 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 170070062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).