ethane;4-pentylbenzaldehyde

C14H22O — CID 143882863

IUPACethane;4-pentylbenzaldehyde
SMILESCC.CCCCCc1ccc(C=O)cc1
InChIInChI=1S/C12H16O.C2H6/c1-2-3-4-5-11-6-8-12(10-13)9-7-11;1-2/h6-10H,2-5H2,1H3;1-2H3
InChIKeyVTJYTNOYERFZKR-UHFFFAOYSA-N
MW206.33 g/mol
LogP4.26
Rot. Bonds5

About ethane;4-pentylbenzaldehyde

ethane;4-pentylbenzaldehyde (PubChem CID 143882863) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is ethane;4-pentylbenzaldehyde.

Molecular Properties

Compound Nameethane;4-pentylbenzaldehyde
PubChem CID143882863
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Nameethane;4-pentylbenzaldehyde
SMILESCC.CCCCCc1ccc(C=O)cc1
InChIInChI=1S/C12H16O.C2H6/c1-2-3-4-5-11-6-8-12(10-13)9-7-11;1-2/h6-10H,2-5H2,1H3;1-2H3
InChIKeyVTJYTNOYERFZKR-UHFFFAOYSA-N
XLogP4.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-hexylphenoxy)benzaldehyde
CID 142415162
4-[6-(4-formylphenyl)hexyl]benzaldehyde
CID 174975156
heptane;4-(2-hydroxyethyl)benzaldehyde
CID 158446902
4-[4-[ethyl(propyl)amino]butyl]benzaldehyde
CID 142783933
4-(4-butylphenoxy)benzaldehyde
CID 10824839
4-[1-(4-butylphenyl)ethenyl]benzaldehyde
CID 87673195
(4-pentylphenyl) 4-formylbenzoate
CID 14085632
hexanoic acid;4-propylbenzaldehyde
CID 175009771
2-(4-dodecylphenyl)acetaldehyde
CID 175020639
1-(2-bromoethyl)-4-decylbenzene
CID 70453406
4-[(3S)-3-methylheptyl]benzaldehyde
CID 89205133
1-ethenyl-4-nonylbenzene;1-ethenyl-4-octylbenzene
CID 22646096

Frequently Asked Questions

What is the IUPAC name of ethane;4-pentylbenzaldehyde?
The IUPAC name of ethane;4-pentylbenzaldehyde (CID 143882863) is ethane;4-pentylbenzaldehyde.
What is the SMILES notation for ethane;4-pentylbenzaldehyde?
The canonical SMILES for ethane;4-pentylbenzaldehyde is CC.CCCCCc1ccc(C=O)cc1.
What is the InChIKey of ethane;4-pentylbenzaldehyde?
The InChIKey is VTJYTNOYERFZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O.C2H6/c1-2-3-4-5-11-6-8-12(10-13)9-7-11;1-2/h6-10H,2-5H2,1H3;1-2H3.
What are the key properties of ethane;4-pentylbenzaldehyde?
ethane;4-pentylbenzaldehyde has a molecular weight of 206.33 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-pentylbenzaldehyde is sourced from PubChem (CID 143882863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).