7-phenyldodecyl hydrogen carbonate

C19H30O3 — CID 67181032

IUPAC7-phenyldodecyl hydrogen carbonate
SMILESCCCCCC(CCCCCCOC(=O)O)c1ccccc1
InChIInChI=1S/C19H30O3/c1-2-3-7-12-17(18-14-9-6-10-15-18)13-8-4-5-11-16-22-19(20)21/h6,9-10,14-15,17H,2-5,7-8,11-13,16H2,1H3,(H,20,21)
InChIKeyOBYHBINJRMDKDB-UHFFFAOYSA-N
MW306.45 g/mol
LogP6.00
Rot. Bonds12

About 7-phenyldodecyl hydrogen carbonate

7-phenyldodecyl hydrogen carbonate (PubChem CID 67181032) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 7-phenyldodecyl hydrogen carbonate.

Molecular Properties

Compound Name7-phenyldodecyl hydrogen carbonate
PubChem CID67181032
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name7-phenyldodecyl hydrogen carbonate
SMILESCCCCCC(CCCCCCOC(=O)O)c1ccccc1
InChIInChI=1S/C19H30O3/c1-2-3-7-12-17(18-14-9-6-10-15-18)13-8-4-5-11-16-22-19(20)21/h6,9-10,14-15,17H,2-5,7-8,11-13,16H2,1H3,(H,20,21)
InChIKeyOBYHBINJRMDKDB-UHFFFAOYSA-N
XLogP6.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-phenylnonyl hydrogen carbonate
CID 67180430
bis(3-phenyldecyl) carbonate
CID 67180027
2-phenylheptyl hydrogen carbonate
CID 67179630
hentriacontan-13-ylbenzene
CID 91306613
icosan-10-ylbenzene
CID 54351357
11-phenyloctadecanoic acid
CID 101320092
4-phenyldodecanoic acid
CID 67722235
6-phenyloctadecanoic acid
CID 56981512
[8-(2-pentylphenyl)-8-phenyloctyl] hydrogen carbonate
CID 67179642
dihexyl 2-phenylpropanedioate
CID 19931020
octyl 4-amino-3-phenylbutanoate
CID 69403918
3-phenylundecan-1-ol
CID 101150144

Frequently Asked Questions

What is the IUPAC name of 7-phenyldodecyl hydrogen carbonate?
The IUPAC name of 7-phenyldodecyl hydrogen carbonate (CID 67181032) is 7-phenyldodecyl hydrogen carbonate.
What is the SMILES notation for 7-phenyldodecyl hydrogen carbonate?
The canonical SMILES for 7-phenyldodecyl hydrogen carbonate is CCCCCC(CCCCCCOC(=O)O)c1ccccc1.
What is the InChIKey of 7-phenyldodecyl hydrogen carbonate?
The InChIKey is OBYHBINJRMDKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-2-3-7-12-17(18-14-9-6-10-15-18)13-8-4-5-11-16-22-19(20)21/h6,9-10,14-15,17H,2-5,7-8,11-13,16H2,1H3,(H,20,21).
What are the key properties of 7-phenyldodecyl hydrogen carbonate?
7-phenyldodecyl hydrogen carbonate has a molecular weight of 306.45 g/mol, XLogP of 6.00, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyldodecyl hydrogen carbonate is sourced from PubChem (CID 67181032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).