bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] butanedioate

C34H50O4 — CID 91799314

IUPACbis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] butanedioate
SMILESC=C[C@]1(C)CC[C@@H](C(=C)COC(=O)CCC(=O)OCC(=C)[C@@H]2CC[C@@](C)(C=C)[C@H](C(=C)C)C2)C[C@H]1C(=C)C
InChIInChI=1S/C34H50O4/c1-11-33(9)17-15-27(19-29(33)23(3)4)25(7)21-37-31(35)13-14-32(36)38-22-26(8)28-16-18-34(10,12-2)30(20-28)24(5)6/h11-12,27-30H,1-3,5,7-8,13-22H2,4,6,9-10H3/t27-,28-,29+,30+,33-,34-/m1/s1
InChIKeyIPBQUJWAPZFPEL-IYNZBFDPSA-N
MW522.77 g/mol
LogP8.33
Rot. Bonds13

About bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] butanedioate

bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] butanedioate (PubChem CID 91799314) has the molecular formula C34H50O4 and a molecular weight of 522.77 g/mol. Its IUPAC name is bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] butanedioate.

Molecular Properties

Compound Namebis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] butanedioate
PubChem CID91799314
Molecular FormulaC34H50O4
Molecular Weight522.77 g/mol
Exact Mass522.37
IUPAC Namebis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] butanedioate
SMILESC=C[C@]1(C)CC[C@@H](C(=C)COC(=O)CCC(=O)OCC(=C)[C@@H]2CC[C@@](C)(C=C)[C@H](C(=C)C)C2)C[C@H]1C(=C)C
InChIInChI=1S/C34H50O4/c1-11-33(9)17-15-27(19-29(33)23(3)4)25(7)21-37-31(35)13-14-32(36)38-22-26(8)28-16-18-34(10,12-2)30(20-28)24(5)6/h11-12,27-30H,1-3,5,7-8,13-22H2,4,6,9-10H3/t27-,28-,29+,30+,33-,34-/m1/s1
InChIKeyIPBQUJWAPZFPEL-IYNZBFDPSA-N
XLogP8.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.77
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] butanedioate?
The IUPAC name of bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] butanedioate (CID 91799314) is bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] butanedioate.
What is the SMILES notation for bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] butanedioate?
The canonical SMILES for bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] butanedioate is C=C[C@]1(C)CC[C@@H](C(=C)COC(=O)CCC(=O)OCC(=C)[C@@H]2CC[C@@](C)(C=C)[C@H](C(=C)C)C2)C[C@H]1C(=C)C.
What is the InChIKey of bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] butanedioate?
The InChIKey is IPBQUJWAPZFPEL-IYNZBFDPSA-N. The full InChI is InChI=1S/C34H50O4/c1-11-33(9)17-15-27(19-29(33)23(3)4)25(7)21-37-31(35)13-14-32(36)38-22-26(8)28-16-18-34(10,12-2)30(20-28)24(5)6/h11-12,27-30H,1-3,5,7-8,13-22H2,4,6,9-10H3/t27-,28-,29+,30+,33-,34-/m1/s1.
What are the key properties of bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] butanedioate?
bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] butanedioate has a molecular weight of 522.77 g/mol, XLogP of 8.33, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] butanedioate is sourced from PubChem (CID 91799314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).