1,2-dihexylbenzene;hydrate

C18H32O — CID 172833093

IUPAC1,2-dihexylbenzene;hydrate
SMILESCCCCCCc1ccccc1CCCCCC.O
InChIInChI=1S/C18H30.H2O/c1-3-5-7-9-13-17-15-11-12-16-18(17)14-10-8-6-4-2;/h11-12,15-16H,3-10,13-14H2,1-2H3;1H2
InChIKeyNMWNFQWHZFYTCD-UHFFFAOYSA-N
MW264.45 g/mol
LogP5.11
Rot. Bonds10

About 1,2-dihexylbenzene;hydrate

1,2-dihexylbenzene;hydrate (PubChem CID 172833093) has the molecular formula C18H32O and a molecular weight of 264.45 g/mol. Its IUPAC name is 1,2-dihexylbenzene;hydrate.

Molecular Properties

Compound Name1,2-dihexylbenzene;hydrate
PubChem CID172833093
Molecular FormulaC18H32O
Molecular Weight264.45 g/mol
Exact Mass264.25
IUPAC Name1,2-dihexylbenzene;hydrate
SMILESCCCCCCc1ccccc1CCCCCC.O
InChIInChI=1S/C18H30.H2O/c1-3-5-7-9-13-17-15-11-12-16-18(17)14-10-8-6-4-2;/h11-12,15-16H,3-10,13-14H2,1-2H3;1H2
InChIKeyNMWNFQWHZFYTCD-UHFFFAOYSA-N
XLogP5.11
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.45
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
1-ethyl-2-henicosylbenzene
CID 141174443
1,2-didecylbenzene;phosphonous acid
CID 70526437
(2-heptylphenyl)methanamine
CID 57355618
1-(chloromethyl)-2-decylbenzene
CID 14385709
carbonic acid;1,2-dihexylbenzene
CID 174444225
(2-octylphenyl)methanol
CID 19826681
1-(2-fluoroethyl)-2-hexylbenzene
CID 141319097

Frequently Asked Questions

What is the IUPAC name of 1,2-dihexylbenzene;hydrate?
The IUPAC name of 1,2-dihexylbenzene;hydrate (CID 172833093) is 1,2-dihexylbenzene;hydrate.
What is the SMILES notation for 1,2-dihexylbenzene;hydrate?
The canonical SMILES for 1,2-dihexylbenzene;hydrate is CCCCCCc1ccccc1CCCCCC.O.
What is the InChIKey of 1,2-dihexylbenzene;hydrate?
The InChIKey is NMWNFQWHZFYTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30.H2O/c1-3-5-7-9-13-17-15-11-12-16-18(17)14-10-8-6-4-2;/h11-12,15-16H,3-10,13-14H2,1-2H3;1H2.
What are the key properties of 1,2-dihexylbenzene;hydrate?
1,2-dihexylbenzene;hydrate has a molecular weight of 264.45 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihexylbenzene;hydrate is sourced from PubChem (CID 172833093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).