bis(3-phenyldecyl) carbonate

C33H50O3 — CID 67180027

IUPACbis(3-phenyldecyl) carbonate
SMILESCCCCCCCC(CCOC(=O)OCCC(CCCCCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H50O3/c1-3-5-7-9-13-23-31(29-19-15-11-16-20-29)25-27-35-33(34)36-28-26-32(24-14-10-8-6-4-2)30-21-17-12-18-22-30/h11-12,15-22,31-32H,3-10,13-14,23-28H2,1-2H3
InChIKeyCKDLQJDOUGLZCU-UHFFFAOYSA-N
MW494.76 g/mol
LogP10.21
Rot. Bonds20

About bis(3-phenyldecyl) carbonate

bis(3-phenyldecyl) carbonate (PubChem CID 67180027) has the molecular formula C33H50O3 and a molecular weight of 494.76 g/mol. Its IUPAC name is bis(3-phenyldecyl) carbonate.

Molecular Properties

Compound Namebis(3-phenyldecyl) carbonate
PubChem CID67180027
Molecular FormulaC33H50O3
Molecular Weight494.76 g/mol
Exact Mass494.38
IUPAC Namebis(3-phenyldecyl) carbonate
SMILESCCCCCCCC(CCOC(=O)OCCC(CCCCCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H50O3/c1-3-5-7-9-13-23-31(29-19-15-11-16-20-29)25-27-35-33(34)36-28-26-32(24-14-10-8-6-4-2)30-21-17-12-18-22-30/h11-12,15-22,31-32H,3-10,13-14,23-28H2,1-2H3
InChIKeyCKDLQJDOUGLZCU-UHFFFAOYSA-N
XLogP10.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613
1-phenyloctyl propyl carbonate
CID 67180869
4-phenyldodecanoic acid
CID 67722235
11-phenyloctadecanoic acid
CID 101320092
6-phenyloctadecanoic acid
CID 56981512
2-phenylheptyl hydrogen carbonate
CID 67179630
bis(1-phenyloctyl) carbonate
CID 67179048
3-phenylundecan-1-ol
CID 101150144
1-O-heptyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate
CID 91718732
CID 67584545
CID 67584545

Frequently Asked Questions

What is the IUPAC name of bis(3-phenyldecyl) carbonate?
The IUPAC name of bis(3-phenyldecyl) carbonate (CID 67180027) is bis(3-phenyldecyl) carbonate.
What is the SMILES notation for bis(3-phenyldecyl) carbonate?
The canonical SMILES for bis(3-phenyldecyl) carbonate is CCCCCCCC(CCOC(=O)OCCC(CCCCCCC)c1ccccc1)c1ccccc1.
What is the InChIKey of bis(3-phenyldecyl) carbonate?
The InChIKey is CKDLQJDOUGLZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O3/c1-3-5-7-9-13-23-31(29-19-15-11-16-20-29)25-27-35-33(34)36-28-26-32(24-14-10-8-6-4-2)30-21-17-12-18-22-30/h11-12,15-22,31-32H,3-10,13-14,23-28H2,1-2H3.
What are the key properties of bis(3-phenyldecyl) carbonate?
bis(3-phenyldecyl) carbonate has a molecular weight of 494.76 g/mol, XLogP of 10.21, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-phenyldecyl) carbonate is sourced from PubChem (CID 67180027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).