3-[1-formyl-4-(4-hydroxy-4-methylpentyl)cyclohex-3-en-1-yl]-2,6-dimethylcyclohex-2-ene-1-carbaldehyde

C22H34O3 — CID 90083754

IUPAC3-[1-formyl-4-(4-hydroxy-4-methylpentyl)cyclohex-3-en-1-yl]-2,6-dimethylcyclohex-2-ene-1-carbaldehyde
SMILESCC1=C(C2(C=O)CC=C(CCCC(C)(C)O)CC2)CCC(C)C1C=O
InChIInChI=1S/C22H34O3/c1-16-7-8-20(17(2)19(16)14-23)22(15-24)12-9-18(10-13-22)6-5-11-21(3,4)25/h9,14-16,19,25H,5-8,10-13H2,1-4H3
InChIKeyYCDMVDQRTVXIAA-UHFFFAOYSA-N
MW346.51 g/mol
LogP4.78
Rot. Bonds7

About 3-[1-formyl-4-(4-hydroxy-4-methylpentyl)cyclohex-3-en-1-yl]-2,6-dimethylcyclohex-2-ene-1-carbaldehyde

3-[1-formyl-4-(4-hydroxy-4-methylpentyl)cyclohex-3-en-1-yl]-2,6-dimethylcyclohex-2-ene-1-carbaldehyde (PubChem CID 90083754) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 3-[1-formyl-4-(4-hydroxy-4-methylpentyl)cyclohex-3-en-1-yl]-2,6-dimethylcyclohex-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name3-[1-formyl-4-(4-hydroxy-4-methylpentyl)cyclohex-3-en-1-yl]-2,6-dimethylcyclohex-2-ene-1-carbaldehyde
PubChem CID90083754
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name3-[1-formyl-4-(4-hydroxy-4-methylpentyl)cyclohex-3-en-1-yl]-2,6-dimethylcyclohex-2-ene-1-carbaldehyde
SMILESCC1=C(C2(C=O)CC=C(CCCC(C)(C)O)CC2)CCC(C)C1C=O
InChIInChI=1S/C22H34O3/c1-16-7-8-20(17(2)19(16)14-23)22(15-24)12-9-18(10-13-22)6-5-11-21(3,4)25/h9,14-16,19,25H,5-8,10-13H2,1-4H3
InChIKeyYCDMVDQRTVXIAA-UHFFFAOYSA-N
XLogP4.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Liral
CID 91604
3-(4-Hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde
CID 162105
Oxo-agarospirol
CID 91753521
Baimuxinal
CID 135215
(4R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]cyclohexene-1-carbaldehyde
CID 162936026
5-(3-Hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde
CID 162880193
(3S)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pentanal
CID 162845192
(1S,4aS,8aR)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde
CID 162880195
(1S,4aR,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde
CID 162880196
(4S)-4-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]cyclohexene-1-carbaldehyde
CID 162936027
(2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxybutanal
CID 162939506
(4aS,5S,8aR)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one
CID 162998371

Frequently Asked Questions

What is the IUPAC name of 3-[1-formyl-4-(4-hydroxy-4-methylpentyl)cyclohex-3-en-1-yl]-2,6-dimethylcyclohex-2-ene-1-carbaldehyde?
The IUPAC name of 3-[1-formyl-4-(4-hydroxy-4-methylpentyl)cyclohex-3-en-1-yl]-2,6-dimethylcyclohex-2-ene-1-carbaldehyde (CID 90083754) is 3-[1-formyl-4-(4-hydroxy-4-methylpentyl)cyclohex-3-en-1-yl]-2,6-dimethylcyclohex-2-ene-1-carbaldehyde.
What is the SMILES notation for 3-[1-formyl-4-(4-hydroxy-4-methylpentyl)cyclohex-3-en-1-yl]-2,6-dimethylcyclohex-2-ene-1-carbaldehyde?
The canonical SMILES for 3-[1-formyl-4-(4-hydroxy-4-methylpentyl)cyclohex-3-en-1-yl]-2,6-dimethylcyclohex-2-ene-1-carbaldehyde is CC1=C(C2(C=O)CC=C(CCCC(C)(C)O)CC2)CCC(C)C1C=O.
What is the InChIKey of 3-[1-formyl-4-(4-hydroxy-4-methylpentyl)cyclohex-3-en-1-yl]-2,6-dimethylcyclohex-2-ene-1-carbaldehyde?
The InChIKey is YCDMVDQRTVXIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-16-7-8-20(17(2)19(16)14-23)22(15-24)12-9-18(10-13-22)6-5-11-21(3,4)25/h9,14-16,19,25H,5-8,10-13H2,1-4H3.
What are the key properties of 3-[1-formyl-4-(4-hydroxy-4-methylpentyl)cyclohex-3-en-1-yl]-2,6-dimethylcyclohex-2-ene-1-carbaldehyde?
3-[1-formyl-4-(4-hydroxy-4-methylpentyl)cyclohex-3-en-1-yl]-2,6-dimethylcyclohex-2-ene-1-carbaldehyde has a molecular weight of 346.51 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-formyl-4-(4-hydroxy-4-methylpentyl)cyclohex-3-en-1-yl]-2,6-dimethylcyclohex-2-ene-1-carbaldehyde is sourced from PubChem (CID 90083754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).