acetic acid;1-hexyl-2-phenylbenzene

C20H26O2 — CID 155168340

IUPACacetic acid;1-hexyl-2-phenylbenzene
SMILESCC(=O)O.CCCCCCc1ccccc1-c1ccccc1
InChIInChI=1S/C18H22.C2H4O2/c1-2-3-4-6-11-17-14-9-10-15-18(17)16-12-7-5-8-13-16;1-2(3)4/h5,7-10,12-15H,2-4,6,11H2,1H3;1H3,(H,3,4)
InChIKeyMSICGQQFOWOBHV-UHFFFAOYSA-N
MW298.43 g/mol
LogP5.57
Rot. Bonds6

About acetic acid;1-hexyl-2-phenylbenzene

acetic acid;1-hexyl-2-phenylbenzene (PubChem CID 155168340) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is acetic acid;1-hexyl-2-phenylbenzene.

Molecular Properties

Compound Nameacetic acid;1-hexyl-2-phenylbenzene
PubChem CID155168340
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Nameacetic acid;1-hexyl-2-phenylbenzene
SMILESCC(=O)O.CCCCCCc1ccccc1-c1ccccc1
InChIInChI=1S/C18H22.C2H4O2/c1-2-3-4-6-11-17-14-9-10-15-18(17)16-12-7-5-8-13-16;1-2(3)4/h5,7-10,12-15H,2-4,6,11H2,1H3;1H3,(H,3,4)
InChIKeyMSICGQQFOWOBHV-UHFFFAOYSA-N
XLogP5.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.43
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;1-hexyl-2-phenylbenzene
CID 67180533
gold;1-pentyl-2-phenylbenzene
CID 174945702
formonitrile;1-pentyl-2-phenylbenzene
CID 67877805
1-dodecyl-2-phenylbenzene;methyl prop-2-enoate
CID 174679155
1-butyl-2-phenylbenzene;dihydroxy(oxo)phosphanium
CID 174532098
carbonic acid;1,2-dioctylbenzene
CID 174715227
carbonic acid;1,2-dihexylbenzene
CID 174444225
acetic acid;1-ethyl-2-phenylbenzene
CID 67681814
1-butyl-2-phenylbenzene;chlorosilane
CID 157433440
3-dodecyl-4-phenylbenzoic acid
CID 19933758
1-hexyl-2,3-diphenylbenzene
CID 54065322
carbonic acid;1-(6-methylheptyl)-2-phenylbenzene
CID 159621881

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-hexyl-2-phenylbenzene?
The IUPAC name of acetic acid;1-hexyl-2-phenylbenzene (CID 155168340) is acetic acid;1-hexyl-2-phenylbenzene.
What is the SMILES notation for acetic acid;1-hexyl-2-phenylbenzene?
The canonical SMILES for acetic acid;1-hexyl-2-phenylbenzene is CC(=O)O.CCCCCCc1ccccc1-c1ccccc1.
What is the InChIKey of acetic acid;1-hexyl-2-phenylbenzene?
The InChIKey is MSICGQQFOWOBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22.C2H4O2/c1-2-3-4-6-11-17-14-9-10-15-18(17)16-12-7-5-8-13-16;1-2(3)4/h5,7-10,12-15H,2-4,6,11H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-hexyl-2-phenylbenzene?
acetic acid;1-hexyl-2-phenylbenzene has a molecular weight of 298.43 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-hexyl-2-phenylbenzene is sourced from PubChem (CID 155168340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).