2-phenylheptyl hydrogen carbonate

C14H20O3 — CID 67179630

IUPAC2-phenylheptyl hydrogen carbonate
SMILESCCCCCC(COC(=O)O)c1ccccc1
InChIInChI=1S/C14H20O3/c1-2-3-5-10-13(11-17-14(15)16)12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,15,16)
InChIKeyRTDKYVWWTWVAHG-UHFFFAOYSA-N
MW236.31 g/mol
LogP4.05
Rot. Bonds7

About 2-phenylheptyl hydrogen carbonate

2-phenylheptyl hydrogen carbonate (PubChem CID 67179630) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-phenylheptyl hydrogen carbonate.

Molecular Properties

Compound Name2-phenylheptyl hydrogen carbonate
PubChem CID67179630
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2-phenylheptyl hydrogen carbonate
SMILESCCCCCC(COC(=O)O)c1ccccc1
InChIInChI=1S/C14H20O3/c1-2-3-5-10-13(11-17-14(15)16)12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,15,16)
InChIKeyRTDKYVWWTWVAHG-UHFFFAOYSA-N
XLogP4.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 54.05
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-phenyldodecyl hydrogen carbonate
CID 67181032
1-(2-phenyltridecoxy)tridecan-2-ylbenzene
CID 175374761
bis(3-phenyldecyl) carbonate
CID 67180027
2-phenylpentyl pentanoate
CID 101292559
3-phenylheptanamide
CID 91447364
icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613
7-phenylnonyl hydrogen carbonate
CID 67180430
4-phenyldodecanoic acid
CID 67722235
11-phenyloctadecanoic acid
CID 101320092
6-phenyloctadecanoic acid
CID 56981512
1,1-diamino-4-phenylhexadecan-2-one
CID 70443579

Frequently Asked Questions

What is the IUPAC name of 2-phenylheptyl hydrogen carbonate?
The IUPAC name of 2-phenylheptyl hydrogen carbonate (CID 67179630) is 2-phenylheptyl hydrogen carbonate.
What is the SMILES notation for 2-phenylheptyl hydrogen carbonate?
The canonical SMILES for 2-phenylheptyl hydrogen carbonate is CCCCCC(COC(=O)O)c1ccccc1.
What is the InChIKey of 2-phenylheptyl hydrogen carbonate?
The InChIKey is RTDKYVWWTWVAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-2-3-5-10-13(11-17-14(15)16)12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,15,16).
What are the key properties of 2-phenylheptyl hydrogen carbonate?
2-phenylheptyl hydrogen carbonate has a molecular weight of 236.31 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylheptyl hydrogen carbonate is sourced from PubChem (CID 67179630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).