bis(3,7-dimethyloct-6-enyl) 2-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]propanedioate

C35H56O5 — CID 70167152

IUPACbis(3,7-dimethyloct-6-enyl) 2-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]propanedioate
SMILESCC(C)=CCCC(C)CCOC(=O)C(C(=O)C=CC1=C(C)CCCC1(C)C)C(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C35H56O5/c1-25(2)13-10-15-27(5)20-23-39-33(37)32(34(38)40-24-21-28(6)16-11-14-26(3)4)31(36)19-18-30-29(7)17-12-22-35(30,8)9/h13-14,18-19,27-28,32H,10-12,15-17,20-24H2,1-9H3
InChIKeyKVZZNHGFUHNANT-UHFFFAOYSA-N
MW556.83 g/mol
LogP8.89
Rot. Bonds17

About bis(3,7-dimethyloct-6-enyl) 2-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]propanedioate

bis(3,7-dimethyloct-6-enyl) 2-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]propanedioate (PubChem CID 70167152) has the molecular formula C35H56O5 and a molecular weight of 556.83 g/mol. Its IUPAC name is bis(3,7-dimethyloct-6-enyl) 2-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]propanedioate.

Molecular Properties

Compound Namebis(3,7-dimethyloct-6-enyl) 2-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]propanedioate
PubChem CID70167152
Molecular FormulaC35H56O5
Molecular Weight556.83 g/mol
Exact Mass556.41
IUPAC Namebis(3,7-dimethyloct-6-enyl) 2-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]propanedioate
SMILESCC(C)=CCCC(C)CCOC(=O)C(C(=O)C=CC1=C(C)CCCC1(C)C)C(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C35H56O5/c1-25(2)13-10-15-27(5)20-23-39-33(37)32(34(38)40-24-21-28(6)16-11-14-26(3)4)31(36)19-18-30-29(7)17-12-22-35(30,8)9/h13-14,18-19,27-28,32H,10-12,15-17,20-24H2,1-9H3
InChIKeyKVZZNHGFUHNANT-UHFFFAOYSA-N
XLogP8.89
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.83
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3,7-dimethyloct-6-enyl) 2-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]propanedioate?
The IUPAC name of bis(3,7-dimethyloct-6-enyl) 2-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]propanedioate (CID 70167152) is bis(3,7-dimethyloct-6-enyl) 2-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]propanedioate.
What is the SMILES notation for bis(3,7-dimethyloct-6-enyl) 2-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]propanedioate?
The canonical SMILES for bis(3,7-dimethyloct-6-enyl) 2-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]propanedioate is CC(C)=CCCC(C)CCOC(=O)C(C(=O)C=CC1=C(C)CCCC1(C)C)C(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of bis(3,7-dimethyloct-6-enyl) 2-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]propanedioate?
The InChIKey is KVZZNHGFUHNANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O5/c1-25(2)13-10-15-27(5)20-23-39-33(37)32(34(38)40-24-21-28(6)16-11-14-26(3)4)31(36)19-18-30-29(7)17-12-22-35(30,8)9/h13-14,18-19,27-28,32H,10-12,15-17,20-24H2,1-9H3.
What are the key properties of bis(3,7-dimethyloct-6-enyl) 2-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]propanedioate?
bis(3,7-dimethyloct-6-enyl) 2-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]propanedioate has a molecular weight of 556.83 g/mol, XLogP of 8.89, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,7-dimethyloct-6-enyl) 2-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]propanedioate is sourced from PubChem (CID 70167152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).