carbonic acid;1-(6-methylheptyl)-2-phenylbenzene

C21H28O3 — CID 159621881

IUPACcarbonic acid;1-(6-methylheptyl)-2-phenylbenzene
SMILESCC(C)CCCCCc1ccccc1-c1ccccc1.O=C(O)O
InChIInChI=1S/C20H26.CH2O3/c1-17(2)11-5-3-6-12-19-15-9-10-16-20(19)18-13-7-4-8-14-18;2-1(3)4/h4,7-10,13-17H,3,5-6,11-12H2,1-2H3;(H2,2,3,4)
InChIKeyMNZKYTPTARPKDF-UHFFFAOYSA-N
MW328.45 g/mol
LogP6.33
Rot. Bonds7

About carbonic acid;1-(6-methylheptyl)-2-phenylbenzene

carbonic acid;1-(6-methylheptyl)-2-phenylbenzene (PubChem CID 159621881) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is carbonic acid;1-(6-methylheptyl)-2-phenylbenzene.

Molecular Properties

Compound Namecarbonic acid;1-(6-methylheptyl)-2-phenylbenzene
PubChem CID159621881
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Namecarbonic acid;1-(6-methylheptyl)-2-phenylbenzene
SMILESCC(C)CCCCCc1ccccc1-c1ccccc1.O=C(O)O
InChIInChI=1S/C20H26.CH2O3/c1-17(2)11-5-3-6-12-19-15-9-10-16-20(19)18-13-7-4-8-14-18;2-1(3)4/h4,7-10,13-17H,3,5-6,11-12H2,1-2H3;(H2,2,3,4)
InChIKeyMNZKYTPTARPKDF-UHFFFAOYSA-N
XLogP6.33
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 56.33
H-Bond Donors ≤ 52
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
acetic acid;1-hexyl-2-phenylbenzene
CID 155168340
2-(6-methylheptyl)benzoic acid
CID 23133407
carbonic acid;1-(2-methylpropyl)-2-phenylbenzene
CID 157367920
2-(5-methylhexyl)benzoic acid
CID 122392323
3-(11-methyldodecyl)phthalic acid
CID 69475876
1-phenyl-2-[3-(2-phenylphenyl)propyl]benzene
CID 57000067
1-tert-butyl-2-[2-(6-methylheptyl)phenyl]benzene
CID 54002982
2-(10-methylundecyl)benzenesulfonic acid
CID 14767697
gold;1-pentyl-2-phenylbenzene
CID 174945702
2,6-bis(6-methylheptyl)phenol
CID 14252215
5-(2-phenylphenyl)pentane-1-thiol
CID 10753589

Frequently Asked Questions

What is the IUPAC name of carbonic acid;1-(6-methylheptyl)-2-phenylbenzene?
The IUPAC name of carbonic acid;1-(6-methylheptyl)-2-phenylbenzene (CID 159621881) is carbonic acid;1-(6-methylheptyl)-2-phenylbenzene.
What is the SMILES notation for carbonic acid;1-(6-methylheptyl)-2-phenylbenzene?
The canonical SMILES for carbonic acid;1-(6-methylheptyl)-2-phenylbenzene is CC(C)CCCCCc1ccccc1-c1ccccc1.O=C(O)O.
What is the InChIKey of carbonic acid;1-(6-methylheptyl)-2-phenylbenzene?
The InChIKey is MNZKYTPTARPKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26.CH2O3/c1-17(2)11-5-3-6-12-19-15-9-10-16-20(19)18-13-7-4-8-14-18;2-1(3)4/h4,7-10,13-17H,3,5-6,11-12H2,1-2H3;(H2,2,3,4).
What are the key properties of carbonic acid;1-(6-methylheptyl)-2-phenylbenzene?
carbonic acid;1-(6-methylheptyl)-2-phenylbenzene has a molecular weight of 328.45 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;1-(6-methylheptyl)-2-phenylbenzene is sourced from PubChem (CID 159621881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).