2-[(1R,3S,4S)-3,4-bis(ethenyl)-3,4-dimethylcyclohexyl]propan-2-yl hexadecanoate

C31H56O2 — CID 57407356

IUPAC2-[(1R,3S,4S)-3,4-bis(ethenyl)-3,4-dimethylcyclohexyl]propan-2-yl hexadecanoate
SMILESC=C[C@]1(C)CC[C@@H](C(C)(C)OC(=O)CCCCCCCCCCCCCCC)C[C@@]1(C)C=C
InChIInChI=1S/C31H56O2/c1-8-11-12-13-14-15-16-17-18-19-20-21-22-23-28(32)33-29(4,5)27-24-25-30(6,9-2)31(7,10-3)26-27/h9-10,27H,2-3,8,11-26H2,1,4-7H3/t27-,30-,31-/m1/s1
InChIKeyDKCBNLHJQYXOBT-VEIFUORISA-N
MW460.79 g/mol
LogP9.97
Rot. Bonds18

About 2-[(1R,3S,4S)-3,4-bis(ethenyl)-3,4-dimethylcyclohexyl]propan-2-yl hexadecanoate

2-[(1R,3S,4S)-3,4-bis(ethenyl)-3,4-dimethylcyclohexyl]propan-2-yl hexadecanoate (PubChem CID 57407356) has the molecular formula C31H56O2 and a molecular weight of 460.79 g/mol. Its IUPAC name is 2-[(1R,3S,4S)-3,4-bis(ethenyl)-3,4-dimethylcyclohexyl]propan-2-yl hexadecanoate.

Molecular Properties

Compound Name2-[(1R,3S,4S)-3,4-bis(ethenyl)-3,4-dimethylcyclohexyl]propan-2-yl hexadecanoate
PubChem CID57407356
Molecular FormulaC31H56O2
Molecular Weight460.79 g/mol
Exact Mass460.43
IUPAC Name2-[(1R,3S,4S)-3,4-bis(ethenyl)-3,4-dimethylcyclohexyl]propan-2-yl hexadecanoate
SMILESC=C[C@]1(C)CC[C@@H](C(C)(C)OC(=O)CCCCCCCCCCCCCCC)C[C@@]1(C)C=C
InChIInChI=1S/C31H56O2/c1-8-11-12-13-14-15-16-17-18-19-20-21-22-23-28(32)33-29(4,5)27-24-25-30(6,9-2)31(7,10-3)26-27/h9-10,27H,2-3,8,11-26H2,1,4-7H3/t27-,30-,31-/m1/s1
InChIKeyDKCBNLHJQYXOBT-VEIFUORISA-N
XLogP9.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.79
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4S)-3,4-bis(ethenyl)-3,4-dimethylcyclohexyl]propan-2-yl hexadecanoate?
The IUPAC name of 2-[(1R,3S,4S)-3,4-bis(ethenyl)-3,4-dimethylcyclohexyl]propan-2-yl hexadecanoate (CID 57407356) is 2-[(1R,3S,4S)-3,4-bis(ethenyl)-3,4-dimethylcyclohexyl]propan-2-yl hexadecanoate.
What is the SMILES notation for 2-[(1R,3S,4S)-3,4-bis(ethenyl)-3,4-dimethylcyclohexyl]propan-2-yl hexadecanoate?
The canonical SMILES for 2-[(1R,3S,4S)-3,4-bis(ethenyl)-3,4-dimethylcyclohexyl]propan-2-yl hexadecanoate is C=C[C@]1(C)CC[C@@H](C(C)(C)OC(=O)CCCCCCCCCCCCCCC)C[C@@]1(C)C=C.
What is the InChIKey of 2-[(1R,3S,4S)-3,4-bis(ethenyl)-3,4-dimethylcyclohexyl]propan-2-yl hexadecanoate?
The InChIKey is DKCBNLHJQYXOBT-VEIFUORISA-N. The full InChI is InChI=1S/C31H56O2/c1-8-11-12-13-14-15-16-17-18-19-20-21-22-23-28(32)33-29(4,5)27-24-25-30(6,9-2)31(7,10-3)26-27/h9-10,27H,2-3,8,11-26H2,1,4-7H3/t27-,30-,31-/m1/s1.
What are the key properties of 2-[(1R,3S,4S)-3,4-bis(ethenyl)-3,4-dimethylcyclohexyl]propan-2-yl hexadecanoate?
2-[(1R,3S,4S)-3,4-bis(ethenyl)-3,4-dimethylcyclohexyl]propan-2-yl hexadecanoate has a molecular weight of 460.79 g/mol, XLogP of 9.97, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,4S)-3,4-bis(ethenyl)-3,4-dimethylcyclohexyl]propan-2-yl hexadecanoate is sourced from PubChem (CID 57407356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).