carbonic acid;pentylbenzene

C12H18O3 — CID 157127683

IUPACcarbonic acid;pentylbenzene
SMILESCCCCCc1ccccc1.O=C(O)O
InChIInChI=1S/C11H16.CH2O3/c1-2-3-5-8-11-9-6-4-7-10-11;2-1(3)4/h4,6-7,9-10H,2-3,5,8H2,1H3;(H2,2,3,4)
InChIKeyAIRSESVNOIUYQR-UHFFFAOYSA-N
MW210.27 g/mol
LogP3.64
Rot. Bonds4

About carbonic acid;pentylbenzene

carbonic acid;pentylbenzene (PubChem CID 157127683) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is carbonic acid;pentylbenzene.

Molecular Properties

Compound Namecarbonic acid;pentylbenzene
PubChem CID157127683
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namecarbonic acid;pentylbenzene
SMILESCCCCCc1ccccc1.O=C(O)O
InChIInChI=1S/C11H16.CH2O3/c1-2-3-5-8-11-9-6-4-7-10-11;2-1(3)4/h4,6-7,9-10H,2-3,5,8H2,1H3;(H2,2,3,4)
InChIKeyAIRSESVNOIUYQR-UHFFFAOYSA-N
XLogP3.64
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 53.64
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

butylbenzene;carbonic acid
CID 158278492
hexylbenzene;hydrogen peroxide
CID 90001206
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
pentylbenzene;phosphorous acid
CID 174842783
2-fluoroacetic acid;nonylbenzene
CID 162096715
dodecylbenzene;sulfane
CID 20560423
CID 67791041
CID 67791041
azane;tetradecylbenzene
CID 70503489

Frequently Asked Questions

What is the IUPAC name of carbonic acid;pentylbenzene?
The IUPAC name of carbonic acid;pentylbenzene (CID 157127683) is carbonic acid;pentylbenzene.
What is the SMILES notation for carbonic acid;pentylbenzene?
The canonical SMILES for carbonic acid;pentylbenzene is CCCCCc1ccccc1.O=C(O)O.
What is the InChIKey of carbonic acid;pentylbenzene?
The InChIKey is AIRSESVNOIUYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.CH2O3/c1-2-3-5-8-11-9-6-4-7-10-11;2-1(3)4/h4,6-7,9-10H,2-3,5,8H2,1H3;(H2,2,3,4).
What are the key properties of carbonic acid;pentylbenzene?
carbonic acid;pentylbenzene has a molecular weight of 210.27 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;pentylbenzene is sourced from PubChem (CID 157127683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).