[(6Z)-4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-5-methylidene-8-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]nona-6,8-dienyl] 2-(hydroxymethyl)prop-2-enoate

C44H70O6 — CID 153434131

IUPAC[(6Z)-4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-5-methylidene-8-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]nona-6,8-dienyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCCC(CCCOC(=O)C(=C)CO)C(=C)/C=C\C(=C)C1CCC(C2CCC(C3CCC(CCCCC)CC3)CC2)CC1
InChIInChI=1S/C44H70O6/c1-6-7-8-11-36-16-18-39(19-17-36)41-24-26-42(27-25-41)40-22-20-38(21-23-40)33(3)15-14-32(2)37(12-9-28-49-43(47)34(4)30-45)13-10-29-50-44(48)35(5)31-46/h14-15,36-42,45-46H,2-13,16-31H2,1H3/b15-14-
InChIKeyNTQTWBBHBMFRIZ-PFONDFGASA-N
MW695.04 g/mol
LogP10.01
Rot. Bonds22

About [(6Z)-4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-5-methylidene-8-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]nona-6,8-dienyl] 2-(hydroxymethyl)prop-2-enoate

[(6Z)-4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-5-methylidene-8-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]nona-6,8-dienyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 153434131) has the molecular formula C44H70O6 and a molecular weight of 695.04 g/mol. Its IUPAC name is [(6Z)-4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-5-methylidene-8-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]nona-6,8-dienyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[(6Z)-4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-5-methylidene-8-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]nona-6,8-dienyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID153434131
Molecular FormulaC44H70O6
Molecular Weight695.04 g/mol
Exact Mass694.52
IUPAC Name[(6Z)-4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-5-methylidene-8-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]nona-6,8-dienyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCCC(CCCOC(=O)C(=C)CO)C(=C)/C=C\C(=C)C1CCC(C2CCC(C3CCC(CCCCC)CC3)CC2)CC1
InChIInChI=1S/C44H70O6/c1-6-7-8-11-36-16-18-39(19-17-36)41-24-26-42(27-25-41)40-22-20-38(21-23-40)33(3)15-14-32(2)37(12-9-28-49-43(47)34(4)30-45)13-10-29-50-44(48)35(5)31-46/h14-15,36-42,45-46H,2-13,16-31H2,1H3/b15-14-
InChIKeyNTQTWBBHBMFRIZ-PFONDFGASA-N
XLogP10.01
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.04
LogP ≤ 510.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6Z)-4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-5-methylidene-8-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]nona-6,8-dienyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [(6Z)-4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-5-methylidene-8-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]nona-6,8-dienyl] 2-(hydroxymethyl)prop-2-enoate (CID 153434131) is [(6Z)-4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-5-methylidene-8-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]nona-6,8-dienyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [(6Z)-4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-5-methylidene-8-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]nona-6,8-dienyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [(6Z)-4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-5-methylidene-8-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]nona-6,8-dienyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCCCC(CCCOC(=O)C(=C)CO)C(=C)/C=C\C(=C)C1CCC(C2CCC(C3CCC(CCCCC)CC3)CC2)CC1.
What is the InChIKey of [(6Z)-4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-5-methylidene-8-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]nona-6,8-dienyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is NTQTWBBHBMFRIZ-PFONDFGASA-N. The full InChI is InChI=1S/C44H70O6/c1-6-7-8-11-36-16-18-39(19-17-36)41-24-26-42(27-25-41)40-22-20-38(21-23-40)33(3)15-14-32(2)37(12-9-28-49-43(47)34(4)30-45)13-10-29-50-44(48)35(5)31-46/h14-15,36-42,45-46H,2-13,16-31H2,1H3/b15-14-.
What are the key properties of [(6Z)-4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-5-methylidene-8-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]nona-6,8-dienyl] 2-(hydroxymethyl)prop-2-enoate?
[(6Z)-4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-5-methylidene-8-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]nona-6,8-dienyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 695.04 g/mol, XLogP of 10.01, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z)-4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-5-methylidene-8-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]nona-6,8-dienyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 153434131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).