(5-heptoxy-2-methylpentan-2-yl)benzene

C19H32O — CID 143912410

IUPAC(5-heptoxy-2-methylpentan-2-yl)benzene
SMILESCCCCCCCOCCCC(C)(C)c1ccccc1
InChIInChI=1S/C19H32O/c1-4-5-6-7-11-16-20-17-12-15-19(2,3)18-13-9-8-10-14-18/h8-10,13-14H,4-7,11-12,15-17H2,1-3H3
InChIKeyUPYAMCQDXWTPNV-UHFFFAOYSA-N
MW276.46 g/mol
LogP5.73
Rot. Bonds11

About (5-heptoxy-2-methylpentan-2-yl)benzene

(5-heptoxy-2-methylpentan-2-yl)benzene (PubChem CID 143912410) has the molecular formula C19H32O and a molecular weight of 276.46 g/mol. Its IUPAC name is (5-heptoxy-2-methylpentan-2-yl)benzene.

Molecular Properties

Compound Name(5-heptoxy-2-methylpentan-2-yl)benzene
PubChem CID143912410
Molecular FormulaC19H32O
Molecular Weight276.46 g/mol
Exact Mass276.25
IUPAC Name(5-heptoxy-2-methylpentan-2-yl)benzene
SMILESCCCCCCCOCCCC(C)(C)c1ccccc1
InChIInChI=1S/C19H32O/c1-4-5-6-7-11-16-20-17-12-15-19(2,3)18-13-9-8-10-14-18/h8-10,13-14H,4-7,11-12,15-17H2,1-3H3
InChIKeyUPYAMCQDXWTPNV-UHFFFAOYSA-N
XLogP5.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.46
LogP ≤ 55.73
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

[2-methyl-4-(3-methyl-3-phenylbutoxy)butan-2-yl]benzene
CID 70593938
2-phenyldecan-2-amine
CID 63408050
2-phenylicosan-2-amine;hydrochloride
CID 173065845
(1-heptoxy-2-methylpent-4-en-2-yl)benzene
CID 163895565
fluorobenzene;1-hexoxyhexane
CID 174664464
5-pentoxypentylbenzene
CID 19046566
3-decoxypropylbenzene
CID 150065328
4-octadecoxybutylbenzene
CID 70977182
tert-butylbenzene;hexane
CID 175254424
1-octadecoxy-1-phenylethanol
CID 175437177
N-(12-dodecoxydodecyl)aniline
CID 54486065
1,1-diphenyldodecan-1-amine
CID 19925745

Frequently Asked Questions

What is the IUPAC name of (5-heptoxy-2-methylpentan-2-yl)benzene?
The IUPAC name of (5-heptoxy-2-methylpentan-2-yl)benzene (CID 143912410) is (5-heptoxy-2-methylpentan-2-yl)benzene.
What is the SMILES notation for (5-heptoxy-2-methylpentan-2-yl)benzene?
The canonical SMILES for (5-heptoxy-2-methylpentan-2-yl)benzene is CCCCCCCOCCCC(C)(C)c1ccccc1.
What is the InChIKey of (5-heptoxy-2-methylpentan-2-yl)benzene?
The InChIKey is UPYAMCQDXWTPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O/c1-4-5-6-7-11-16-20-17-12-15-19(2,3)18-13-9-8-10-14-18/h8-10,13-14H,4-7,11-12,15-17H2,1-3H3.
What are the key properties of (5-heptoxy-2-methylpentan-2-yl)benzene?
(5-heptoxy-2-methylpentan-2-yl)benzene has a molecular weight of 276.46 g/mol, XLogP of 5.73, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-heptoxy-2-methylpentan-2-yl)benzene is sourced from PubChem (CID 143912410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).