6-[2-(4-propylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde

C22H38O — CID 139847553

IUPAC6-[2-(4-propylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde
SMILESCCCC1CCC(CCC2CCC3CC(C=O)CCC3C2)CC1
InChIInChI=1S/C22H38O/c1-2-3-17-4-6-18(7-5-17)8-9-19-10-12-22-15-20(16-23)11-13-21(22)14-19/h16-22H,2-15H2,1H3
InChIKeyVBLMQEUUVFJBPO-UHFFFAOYSA-N
MW318.55 g/mol
LogP6.40
Rot. Bonds6

About 6-[2-(4-propylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde

6-[2-(4-propylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde (PubChem CID 139847553) has the molecular formula C22H38O and a molecular weight of 318.55 g/mol. Its IUPAC name is 6-[2-(4-propylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde.

Molecular Properties

Compound Name6-[2-(4-propylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde
PubChem CID139847553
Molecular FormulaC22H38O
Molecular Weight318.55 g/mol
Exact Mass318.29
IUPAC Name6-[2-(4-propylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde
SMILESCCCC1CCC(CCC2CCC3CC(C=O)CCC3C2)CC1
InChIInChI=1S/C22H38O/c1-2-3-17-4-6-18(7-5-17)8-9-19-10-12-22-15-20(16-23)11-13-21(22)14-19/h16-22H,2-15H2,1H3
InChIKeyVBLMQEUUVFJBPO-UHFFFAOYSA-N
XLogP6.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-propylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde?
The IUPAC name of 6-[2-(4-propylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde (CID 139847553) is 6-[2-(4-propylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde.
What is the SMILES notation for 6-[2-(4-propylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde?
The canonical SMILES for 6-[2-(4-propylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde is CCCC1CCC(CCC2CCC3CC(C=O)CCC3C2)CC1.
What is the InChIKey of 6-[2-(4-propylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde?
The InChIKey is VBLMQEUUVFJBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O/c1-2-3-17-4-6-18(7-5-17)8-9-19-10-12-22-15-20(16-23)11-13-21(22)14-19/h16-22H,2-15H2,1H3.
What are the key properties of 6-[2-(4-propylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde?
6-[2-(4-propylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde has a molecular weight of 318.55 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-propylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde is sourced from PubChem (CID 139847553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).