[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate

About [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate

[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134245641) has the molecular formula C40H58O6 and a molecular weight of 634.90 g/mol. Its IUPAC name is [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name	[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID	134245641
Molecular Formula	C40H58O6
Molecular Weight	634.90 g/mol
Exact Mass	634.42
IUPAC Name	[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILES	C=C(CO)C(=O)OCC(COC(=O)C(=C)CO)C1CCC(C2CCC(C3CC=C(c4ccc(CCCCC)cc4)CC3)CC2)CC1
InChI	InChI=1S/C40H58O6/c1-4-5-6-7-30-8-10-31(11-9-30)32-12-14-33(15-13-32)34-16-18-35(19-17-34)36-20-22-37(23-21-36)38(26-45-39(43)28(2)24-41)27-46-40(44)29(3)25-42/h8-12,33-38,41-42H,2-7,13-27H2,1H3
InChIKey	FEPSAKCOCMFABE-UHFFFAOYSA-N
XLogP	8.02
TPSA	93.06 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	16
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.90
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate (CID 134245641) is [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(COC(=O)C(=C)CO)C1CCC(C2CCC(C3CC=C(c4ccc(CCCCC)cc4)CC3)CC2)CC1.

What is the InChIKey of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is FEPSAKCOCMFABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58O6/c1-4-5-6-7-30-8-10-31(11-9-30)32-12-14-33(15-13-32)34-16-18-35(19-17-34)36-20-22-37(23-21-36)38(26-45-39(43)28(2)24-41)27-46-40(44)29(3)25-42/h8-12,33-38,41-42H,2-7,13-27H2,1H3.

What are the key properties of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 634.90 g/mol, XLogP of 8.02, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134245641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).