acetaldehyde;1-ethyl-4-(3-ethylheptyl)benzene;methane;toluene

C27H44O — CID 144527076

IUPACacetaldehyde;1-ethyl-4-(3-ethylheptyl)benzene;methane;toluene
SMILESC.CC=O.CCCCC(CC)CCc1ccc(CC)cc1.Cc1ccccc1
InChIInChI=1S/C17H28.C7H8.C2H4O.CH4/c1-4-7-8-15(5-2)9-12-17-13-10-16(6-3)11-14-17;1-7-5-3-2-4-6-7;1-2-3;/h10-11,13-15H,4-9,12H2,1-3H3;2-6H,1H3;2H,1H3;1H4
InChIKeyCULMQNAADWMKNC-UHFFFAOYSA-N
MW384.65 g/mol
LogP8.23
Rot. Bonds8

About acetaldehyde;1-ethyl-4-(3-ethylheptyl)benzene;methane;toluene

acetaldehyde;1-ethyl-4-(3-ethylheptyl)benzene;methane;toluene (PubChem CID 144527076) has the molecular formula C27H44O and a molecular weight of 384.65 g/mol. Its IUPAC name is acetaldehyde;1-ethyl-4-(3-ethylheptyl)benzene;methane;toluene.

Molecular Properties

Compound Nameacetaldehyde;1-ethyl-4-(3-ethylheptyl)benzene;methane;toluene
PubChem CID144527076
Molecular FormulaC27H44O
Molecular Weight384.65 g/mol
Exact Mass384.34
IUPAC Nameacetaldehyde;1-ethyl-4-(3-ethylheptyl)benzene;methane;toluene
SMILESC.CC=O.CCCCC(CC)CCc1ccc(CC)cc1.Cc1ccccc1
InChIInChI=1S/C17H28.C7H8.C2H4O.CH4/c1-4-7-8-15(5-2)9-12-17-13-10-16(6-3)11-14-17;1-7-5-3-2-4-6-7;1-2-3;/h10-11,13-15H,4-9,12H2,1-3H3;2-6H,1H3;2H,1H3;1H4
InChIKeyCULMQNAADWMKNC-UHFFFAOYSA-N
XLogP8.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 58.23
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;N-[4-(3-ethylheptyl)phenyl]-4-methyl-N-phenylaniline
CID 145203938
3-ethylundecylbenzene
CID 101046196
2-ethyl-N-[(2-ethylphenyl)methyl]hexan-1-amine
CID 63420299
(2R)-N-benzyl-2-ethylhexan-1-amine
CID 11651454
2,6-bis(3-ethylheptyl)naphthalene
CID 91473805
butane;2,2-dimethylpropane;ethane;1-ethyl-4-methylbenzene;methane;bis(2-methylbutane);2-methylpropane;1-methyl-4-propylbenzene;pentane;propane;toluene;1,4-xylene
CID 161333211
5-ethyl-1-phenylnonan-3-amine
CID 63417135
ethyl 3-(2-phenylethyl)heptanoate
CID 102077330
ethylbenzene;methane;propane;toluene
CID 159984760
1-ethyl-4-methylcyclodeca-1,3,5,7,9-pentaene
CID 123858491
2-ethyl-N-(2-ethylhexyl)-N-(3-phenylpropyl)hexan-1-amine
CID 6425935
(3S,7R)-3,7-diethyl-9-phenylnonan-2-one
CID 101041675

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;1-ethyl-4-(3-ethylheptyl)benzene;methane;toluene?
The IUPAC name of acetaldehyde;1-ethyl-4-(3-ethylheptyl)benzene;methane;toluene (CID 144527076) is acetaldehyde;1-ethyl-4-(3-ethylheptyl)benzene;methane;toluene.
What is the SMILES notation for acetaldehyde;1-ethyl-4-(3-ethylheptyl)benzene;methane;toluene?
The canonical SMILES for acetaldehyde;1-ethyl-4-(3-ethylheptyl)benzene;methane;toluene is C.CC=O.CCCCC(CC)CCc1ccc(CC)cc1.Cc1ccccc1.
What is the InChIKey of acetaldehyde;1-ethyl-4-(3-ethylheptyl)benzene;methane;toluene?
The InChIKey is CULMQNAADWMKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28.C7H8.C2H4O.CH4/c1-4-7-8-15(5-2)9-12-17-13-10-16(6-3)11-14-17;1-7-5-3-2-4-6-7;1-2-3;/h10-11,13-15H,4-9,12H2,1-3H3;2-6H,1H3;2H,1H3;1H4.
What are the key properties of acetaldehyde;1-ethyl-4-(3-ethylheptyl)benzene;methane;toluene?
acetaldehyde;1-ethyl-4-(3-ethylheptyl)benzene;methane;toluene has a molecular weight of 384.65 g/mol, XLogP of 8.23, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;1-ethyl-4-(3-ethylheptyl)benzene;methane;toluene is sourced from PubChem (CID 144527076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).