decane;2-methyl-4-nonyltetradec-1-en-3-one

C34H68O — CID 160597515

IUPACdecane;2-methyl-4-nonyltetradec-1-en-3-one
SMILESC=C(C)C(=O)C(CCCCCCCCC)CCCCCCCCCC.CCCCCCCCCC
InChIInChI=1S/C24H46O.C10H22/c1-5-7-9-11-13-15-17-19-21-23(24(25)22(3)4)20-18-16-14-12-10-8-6-2;1-3-5-7-9-10-8-6-4-2/h23H,3,5-21H2,1-2,4H3;3-10H2,1-2H3
InChIKeyRDVHPKLRGASPKK-UHFFFAOYSA-N
MW492.92 g/mol
LogP12.57
Rot. Bonds26

About decane;2-methyl-4-nonyltetradec-1-en-3-one

decane;2-methyl-4-nonyltetradec-1-en-3-one (PubChem CID 160597515) has the molecular formula C34H68O and a molecular weight of 492.92 g/mol. Its IUPAC name is decane;2-methyl-4-nonyltetradec-1-en-3-one.

Molecular Properties

Compound Namedecane;2-methyl-4-nonyltetradec-1-en-3-one
PubChem CID160597515
Molecular FormulaC34H68O
Molecular Weight492.92 g/mol
Exact Mass492.53
IUPAC Namedecane;2-methyl-4-nonyltetradec-1-en-3-one
SMILESC=C(C)C(=O)C(CCCCCCCCC)CCCCCCCCCC.CCCCCCCCCC
InChIInChI=1S/C24H46O.C10H22/c1-5-7-9-11-13-15-17-19-21-23(24(25)22(3)4)20-18-16-14-12-10-8-6-2;1-3-5-7-9-10-8-6-4-2/h23H,3,5-21H2,1-2,4H3;3-10H2,1-2H3
InChIKeyRDVHPKLRGASPKK-UHFFFAOYSA-N
XLogP12.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.92
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylprop-2-enoyl)dodecane-2-sulfonic acid
CID 151546395
3-pentylnonan-2-one
CID 21290467
3-dodecyl-2-methylidenepentacosanoic acid
CID 87864826
3-butylundecan-2-one
CID 10922232
7,10-diethylhexadecane-8,9-dione
CID 150805323
22,24-di(henicosyl)pentatetracontan-23-one
CID 174350862
9,11-dipentylnonadecan-10-one
CID 174915946
11,13-diheptyltricosan-12-one
CID 175328104
5-(2-aminopropan-2-yl)-2,4-dimethylundec-1-en-3-one
CID 21279920
2-butylnonanoate
CID 20977072
(2S)-2-butyloctanoate
CID 86308644
2-methylidene-3-pentyloctanoic acid
CID 87510029

Frequently Asked Questions

What is the IUPAC name of decane;2-methyl-4-nonyltetradec-1-en-3-one?
The IUPAC name of decane;2-methyl-4-nonyltetradec-1-en-3-one (CID 160597515) is decane;2-methyl-4-nonyltetradec-1-en-3-one.
What is the SMILES notation for decane;2-methyl-4-nonyltetradec-1-en-3-one?
The canonical SMILES for decane;2-methyl-4-nonyltetradec-1-en-3-one is C=C(C)C(=O)C(CCCCCCCCC)CCCCCCCCCC.CCCCCCCCCC.
What is the InChIKey of decane;2-methyl-4-nonyltetradec-1-en-3-one?
The InChIKey is RDVHPKLRGASPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O.C10H22/c1-5-7-9-11-13-15-17-19-21-23(24(25)22(3)4)20-18-16-14-12-10-8-6-2;1-3-5-7-9-10-8-6-4-2/h23H,3,5-21H2,1-2,4H3;3-10H2,1-2H3.
What are the key properties of decane;2-methyl-4-nonyltetradec-1-en-3-one?
decane;2-methyl-4-nonyltetradec-1-en-3-one has a molecular weight of 492.92 g/mol, XLogP of 12.57, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for decane;2-methyl-4-nonyltetradec-1-en-3-one is sourced from PubChem (CID 160597515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).