ethane;ethylbenzene;2-propylpentanal

C18H32O — CID 142003951

IUPACethane;ethylbenzene;2-propylpentanal
SMILESCC.CCCC(C=O)CCC.CCc1ccccc1
InChIInChI=1S/C8H16O.C8H10.C2H6/c1-3-5-8(7-9)6-4-2;1-2-8-6-4-3-5-7-8;1-2/h7-8H,3-6H2,1-2H3;3-7H,2H2,1H3;1-2H3
InChIKeyCIELRCYWIWWXPQ-UHFFFAOYSA-N
MW264.45 g/mol
LogP5.68
Rot. Bonds6

About ethane;ethylbenzene;2-propylpentanal

ethane;ethylbenzene;2-propylpentanal (PubChem CID 142003951) has the molecular formula C18H32O and a molecular weight of 264.45 g/mol. Its IUPAC name is ethane;ethylbenzene;2-propylpentanal.

Molecular Properties

Compound Nameethane;ethylbenzene;2-propylpentanal
PubChem CID142003951
Molecular FormulaC18H32O
Molecular Weight264.45 g/mol
Exact Mass264.25
IUPAC Nameethane;ethylbenzene;2-propylpentanal
SMILESCC.CCCC(C=O)CCC.CCc1ccccc1
InChIInChI=1S/C8H16O.C8H10.C2H6/c1-3-5-8(7-9)6-4-2;1-2-8-6-4-3-5-7-8;1-2/h7-8H,3-6H2,1-2H3;3-7H,2H2,1H3;1-2H3
InChIKeyCIELRCYWIWWXPQ-UHFFFAOYSA-N
XLogP5.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.45
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethylbenzene
CID 90887003
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CID 161150062
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CID 91199618
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CID 90861705
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CID 143182014
acetic acid;ethane;ethylbenzene;methane
CID 159768897
(2R)-2-[(4-phenylmethoxyphenyl)methyl]pentanal
CID 125467191
ethane;ethylbenzene;methanol
CID 90833594
ethylbenzene;molybdenum
CID 161189179
sulfanium ethylbenzene
CID 22726309
ethane;ethylbenzene;propylbenzene
CID 153343160
ethane;ethylbenzene;propylbenzene
CID 144852867

Frequently Asked Questions

What is the IUPAC name of ethane;ethylbenzene;2-propylpentanal?
The IUPAC name of ethane;ethylbenzene;2-propylpentanal (CID 142003951) is ethane;ethylbenzene;2-propylpentanal.
What is the SMILES notation for ethane;ethylbenzene;2-propylpentanal?
The canonical SMILES for ethane;ethylbenzene;2-propylpentanal is CC.CCCC(C=O)CCC.CCc1ccccc1.
What is the InChIKey of ethane;ethylbenzene;2-propylpentanal?
The InChIKey is CIELRCYWIWWXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O.C8H10.C2H6/c1-3-5-8(7-9)6-4-2;1-2-8-6-4-3-5-7-8;1-2/h7-8H,3-6H2,1-2H3;3-7H,2H2,1H3;1-2H3.
What are the key properties of ethane;ethylbenzene;2-propylpentanal?
ethane;ethylbenzene;2-propylpentanal has a molecular weight of 264.45 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethylbenzene;2-propylpentanal is sourced from PubChem (CID 142003951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).