6-[2-[1-[2-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-oxoethyl]-4-(4-propylcyclohexyl)cyclohexyl]acetyl]oxyhexyl 2-methylprop-2-enoate

C39H64O8 — CID 89236100

IUPAC6-[2-[1-[2-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-oxoethyl]-4-(4-propylcyclohexyl)cyclohexyl]acetyl]oxyhexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOC(=O)CC1(CC(=O)OCCCCCCOC(=O)C(=C)C)CCC(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C39H64O8/c1-6-15-32-16-18-33(19-17-32)34-20-22-39(23-21-34,28-35(40)44-24-11-7-9-13-26-46-37(42)30(2)3)29-36(41)45-25-12-8-10-14-27-47-38(43)31(4)5/h32-34H,2,4,6-29H2,1,3,5H3
InChIKeyBDYURLWBPXHPKN-UHFFFAOYSA-N
MW660.93 g/mol
LogP9.00
Rot. Bonds23

About 6-[2-[1-[2-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-oxoethyl]-4-(4-propylcyclohexyl)cyclohexyl]acetyl]oxyhexyl 2-methylprop-2-enoate

6-[2-[1-[2-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-oxoethyl]-4-(4-propylcyclohexyl)cyclohexyl]acetyl]oxyhexyl 2-methylprop-2-enoate (PubChem CID 89236100) has the molecular formula C39H64O8 and a molecular weight of 660.93 g/mol. Its IUPAC name is 6-[2-[1-[2-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-oxoethyl]-4-(4-propylcyclohexyl)cyclohexyl]acetyl]oxyhexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-[2-[1-[2-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-oxoethyl]-4-(4-propylcyclohexyl)cyclohexyl]acetyl]oxyhexyl 2-methylprop-2-enoate
PubChem CID89236100
Molecular FormulaC39H64O8
Molecular Weight660.93 g/mol
Exact Mass660.46
IUPAC Name6-[2-[1-[2-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-oxoethyl]-4-(4-propylcyclohexyl)cyclohexyl]acetyl]oxyhexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOC(=O)CC1(CC(=O)OCCCCCCOC(=O)C(=C)C)CCC(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C39H64O8/c1-6-15-32-16-18-33(19-17-32)34-20-22-39(23-21-34,28-35(40)44-24-11-7-9-13-26-46-37(42)30(2)3)29-36(41)45-25-12-8-10-14-27-47-38(43)31(4)5/h32-34H,2,4,6-29H2,1,3,5H3
InChIKeyBDYURLWBPXHPKN-UHFFFAOYSA-N
XLogP9.00
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.93
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-[2-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-oxoethyl]-4-(4-propylcyclohexyl)cyclohexyl]acetyl]oxyhexyl 2-methylprop-2-enoate?
The IUPAC name of 6-[2-[1-[2-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-oxoethyl]-4-(4-propylcyclohexyl)cyclohexyl]acetyl]oxyhexyl 2-methylprop-2-enoate (CID 89236100) is 6-[2-[1-[2-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-oxoethyl]-4-(4-propylcyclohexyl)cyclohexyl]acetyl]oxyhexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-[2-[1-[2-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-oxoethyl]-4-(4-propylcyclohexyl)cyclohexyl]acetyl]oxyhexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-[2-[1-[2-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-oxoethyl]-4-(4-propylcyclohexyl)cyclohexyl]acetyl]oxyhexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCOC(=O)CC1(CC(=O)OCCCCCCOC(=O)C(=C)C)CCC(C2CCC(CCC)CC2)CC1.
What is the InChIKey of 6-[2-[1-[2-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-oxoethyl]-4-(4-propylcyclohexyl)cyclohexyl]acetyl]oxyhexyl 2-methylprop-2-enoate?
The InChIKey is BDYURLWBPXHPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64O8/c1-6-15-32-16-18-33(19-17-32)34-20-22-39(23-21-34,28-35(40)44-24-11-7-9-13-26-46-37(42)30(2)3)29-36(41)45-25-12-8-10-14-27-47-38(43)31(4)5/h32-34H,2,4,6-29H2,1,3,5H3.
What are the key properties of 6-[2-[1-[2-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-oxoethyl]-4-(4-propylcyclohexyl)cyclohexyl]acetyl]oxyhexyl 2-methylprop-2-enoate?
6-[2-[1-[2-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-oxoethyl]-4-(4-propylcyclohexyl)cyclohexyl]acetyl]oxyhexyl 2-methylprop-2-enoate has a molecular weight of 660.93 g/mol, XLogP of 9.00, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-[2-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-oxoethyl]-4-(4-propylcyclohexyl)cyclohexyl]acetyl]oxyhexyl 2-methylprop-2-enoate is sourced from PubChem (CID 89236100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).