2-methyloctane;molecular hydrogen;nonane;nonan-5-one;hydrate

C27H62O2 — CID 158949814

IUPAC2-methyloctane;molecular hydrogen;nonane;nonan-5-one;hydrate
SMILESCCCCC(=O)CCCC.CCCCCCC(C)C.CCCCCCCCC.O.[H][H]
InChIInChI=1S/C9H18O.2C9H20.H2O.H2/c1-3-5-7-9(10)8-6-4-2;1-4-5-6-7-8-9(2)3;1-3-5-7-9-8-6-4-2;;/h3-8H2,1-2H3;9H,4-8H2,1-3H3;3-9H2,1-2H3;1H2;1H
InChIKeyLAGCIMNSKQJNNQ-UHFFFAOYSA-N
MW418.79 g/mol
LogP9.73
Rot. Bonds17

About 2-methyloctane;molecular hydrogen;nonane;nonan-5-one;hydrate

2-methyloctane;molecular hydrogen;nonane;nonan-5-one;hydrate (PubChem CID 158949814) has the molecular formula C27H62O2 and a molecular weight of 418.79 g/mol. Its IUPAC name is 2-methyloctane;molecular hydrogen;nonane;nonan-5-one;hydrate.

Molecular Properties

Compound Name2-methyloctane;molecular hydrogen;nonane;nonan-5-one;hydrate
PubChem CID158949814
Molecular FormulaC27H62O2
Molecular Weight418.79 g/mol
Exact Mass418.47
IUPAC Name2-methyloctane;molecular hydrogen;nonane;nonan-5-one;hydrate
SMILESCCCCC(=O)CCCC.CCCCCCC(C)C.CCCCCCCCC.O.[H][H]
InChIInChI=1S/C9H18O.2C9H20.H2O.H2/c1-3-5-7-9(10)8-6-4-2;1-4-5-6-7-8-9(2)3;1-3-5-7-9-8-6-4-2;;/h3-8H2,1-2H3;9H,4-8H2,1-3H3;3-9H2,1-2H3;1H2;1H
InChIKeyLAGCIMNSKQJNNQ-UHFFFAOYSA-N
XLogP9.73
TPSA48.57 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.79
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

35-methylhexatriacontan-18-one
CID 154265958
2-methylundecan-6-one
CID 86122551
2-methyltetradecan-5-one
CID 19931308
docosanoic acid;2-methylpentadecane
CID 161174634
16-methylheptadecanoic acid;tetradecane
CID 162095206
7-methyloctanoic acid;nonanoic acid
CID 159973040
16-methylheptadecanoic acid;bis(octadecanoic acid)
CID 160563934
2,16-dimethylheptadecan-6-one
CID 158111781
2-methylnonadecane;propan-2-one
CID 141405407
2-methyltricosane;hydrate
CID 172783998
dodecan-5-one
CID 29771
2-methyldecane
CID 23415

Frequently Asked Questions

What is the IUPAC name of 2-methyloctane;molecular hydrogen;nonane;nonan-5-one;hydrate?
The IUPAC name of 2-methyloctane;molecular hydrogen;nonane;nonan-5-one;hydrate (CID 158949814) is 2-methyloctane;molecular hydrogen;nonane;nonan-5-one;hydrate.
What is the SMILES notation for 2-methyloctane;molecular hydrogen;nonane;nonan-5-one;hydrate?
The canonical SMILES for 2-methyloctane;molecular hydrogen;nonane;nonan-5-one;hydrate is CCCCC(=O)CCCC.CCCCCCC(C)C.CCCCCCCCC.O.[H][H].
What is the InChIKey of 2-methyloctane;molecular hydrogen;nonane;nonan-5-one;hydrate?
The InChIKey is LAGCIMNSKQJNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O.2C9H20.H2O.H2/c1-3-5-7-9(10)8-6-4-2;1-4-5-6-7-8-9(2)3;1-3-5-7-9-8-6-4-2;;/h3-8H2,1-2H3;9H,4-8H2,1-3H3;3-9H2,1-2H3;1H2;1H.
What are the key properties of 2-methyloctane;molecular hydrogen;nonane;nonan-5-one;hydrate?
2-methyloctane;molecular hydrogen;nonane;nonan-5-one;hydrate has a molecular weight of 418.79 g/mol, XLogP of 9.73, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloctane;molecular hydrogen;nonane;nonan-5-one;hydrate is sourced from PubChem (CID 158949814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).