1-heptan-3-yl-4-propan-2-ylbenzene

C16H26 — CID 58413560

IUPAC1-heptan-3-yl-4-propan-2-ylbenzene
SMILESCCCCC(CC)c1ccc(C(C)C)cc1
InChIInChI=1S/C16H26/c1-5-7-8-14(6-2)16-11-9-15(10-12-16)13(3)4/h9-14H,5-8H2,1-4H3
InChIKeyCRRIDNSEVOBMQK-UHFFFAOYSA-N
MW218.38 g/mol
LogP5.49
Rot. Bonds6

About 1-heptan-3-yl-4-propan-2-ylbenzene

1-heptan-3-yl-4-propan-2-ylbenzene (PubChem CID 58413560) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is 1-heptan-3-yl-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-heptan-3-yl-4-propan-2-ylbenzene
PubChem CID58413560
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name1-heptan-3-yl-4-propan-2-ylbenzene
SMILESCCCCC(CC)c1ccc(C(C)C)cc1
InChIInChI=1S/C16H26/c1-5-7-8-14(6-2)16-11-9-15(10-12-16)13(3)4/h9-14H,5-8H2,1-4H3
InChIKeyCRRIDNSEVOBMQK-UHFFFAOYSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500218.38
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

heptan-3-ylbenzene;methane
CID 159006232
1-hexan-2-yl-4-propan-2-ylbenzene
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1-butan-2-yl-4-octan-4-ylbenzene
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1-octan-3-yl-4-prop-1-en-2-ylbenzene
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octan-3-ylbenzene
CID 519547
4-dodecan-3-ylphenol
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1-(5-phenylheptan-2-yl)-4-propan-2-ylbenzene
CID 58836420
4-[1-[4-[2-[4-[1-(4-aminophenyl)pentyl]phenyl]butyl]phenyl]pentyl]aniline
CID 18976753
2-octan-3-ylnaphthalene
CID 14029920
4-dodecan-3-ylbenzaldehyde
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N-hexan-2-yl-4-propan-2-ylaniline
CID 43760569

Frequently Asked Questions

What is the IUPAC name of 1-heptan-3-yl-4-propan-2-ylbenzene?
The IUPAC name of 1-heptan-3-yl-4-propan-2-ylbenzene (CID 58413560) is 1-heptan-3-yl-4-propan-2-ylbenzene.
What is the SMILES notation for 1-heptan-3-yl-4-propan-2-ylbenzene?
The canonical SMILES for 1-heptan-3-yl-4-propan-2-ylbenzene is CCCCC(CC)c1ccc(C(C)C)cc1.
What is the InChIKey of 1-heptan-3-yl-4-propan-2-ylbenzene?
The InChIKey is CRRIDNSEVOBMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26/c1-5-7-8-14(6-2)16-11-9-15(10-12-16)13(3)4/h9-14H,5-8H2,1-4H3.
What are the key properties of 1-heptan-3-yl-4-propan-2-ylbenzene?
1-heptan-3-yl-4-propan-2-ylbenzene has a molecular weight of 218.38 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-3-yl-4-propan-2-ylbenzene is sourced from PubChem (CID 58413560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).