(1Z,4Z,6S,8R)-1,2,3,3,4,5,6,7,8-nonapropylcycloocta-1,4-diene

C35H66 — CID 173419999

IUPAC(1Z,4Z,6S,8R)-1,2,3,3,4,5,6,7,8-nonapropylcycloocta-1,4-diene
SMILESCCC/C1=C(\CCC)C(CCC)(CCC)/C(CCC)=C(/CCC)[C@H](CCC)C(CCC)[C@@H]1CCC
InChIInChI=1S/C35H66/c1-10-19-28-29(20-11-2)31(22-13-4)33(24-15-6)35(26-17-8,27-18-9)34(25-16-7)32(23-14-5)30(28)21-12-3/h28-30H,10-27H2,1-9H3/b33-31-,34-32-/t28?,29-,30+
InChIKeyBLLNJEUEYFJLJJ-YFWUJASLSA-N
MW486.91 g/mol
LogP12.63
Rot. Bonds18

About (1Z,4Z,6S,8R)-1,2,3,3,4,5,6,7,8-nonapropylcycloocta-1,4-diene

(1Z,4Z,6S,8R)-1,2,3,3,4,5,6,7,8-nonapropylcycloocta-1,4-diene (PubChem CID 173419999) has the molecular formula C35H66 and a molecular weight of 486.91 g/mol. Its IUPAC name is (1Z,4Z,6S,8R)-1,2,3,3,4,5,6,7,8-nonapropylcycloocta-1,4-diene.

Molecular Properties

Compound Name(1Z,4Z,6S,8R)-1,2,3,3,4,5,6,7,8-nonapropylcycloocta-1,4-diene
PubChem CID173419999
Molecular FormulaC35H66
Molecular Weight486.91 g/mol
Exact Mass486.52
IUPAC Name(1Z,4Z,6S,8R)-1,2,3,3,4,5,6,7,8-nonapropylcycloocta-1,4-diene
SMILESCCC/C1=C(\CCC)C(CCC)(CCC)/C(CCC)=C(/CCC)[C@H](CCC)C(CCC)[C@@H]1CCC
InChIInChI=1S/C35H66/c1-10-19-28-29(20-11-2)31(22-13-4)33(24-15-6)35(26-17-8,27-18-9)34(25-16-7)32(23-14-5)30(28)21-12-3/h28-30H,10-27H2,1-9H3/b33-31-,34-32-/t28?,29-,30+
InChIKeyBLLNJEUEYFJLJJ-YFWUJASLSA-N
XLogP12.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.91
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 (1Z,4Z,6S,8R)-1,2,3,3,4,5,6,7,8-nonapropylcycloocta-1,4-diene?
The IUPAC name of (1Z,4Z,6S,8R)-1,2,3,3,4,5,6,7,8-nonapropylcycloocta-1,4-diene (CID 173419999) is (1Z,4Z,6S,8R)-1,2,3,3,4,5,6,7,8-nonapropylcycloocta-1,4-diene.
What is the SMILES notation for (1Z,4Z,6S,8R)-1,2,3,3,4,5,6,7,8-nonapropylcycloocta-1,4-diene?
The canonical SMILES for (1Z,4Z,6S,8R)-1,2,3,3,4,5,6,7,8-nonapropylcycloocta-1,4-diene is CCC/C1=C(\CCC)C(CCC)(CCC)/C(CCC)=C(/CCC)[C@H](CCC)C(CCC)[C@@H]1CCC.
What is the InChIKey of (1Z,4Z,6S,8R)-1,2,3,3,4,5,6,7,8-nonapropylcycloocta-1,4-diene?
The InChIKey is BLLNJEUEYFJLJJ-YFWUJASLSA-N. The full InChI is InChI=1S/C35H66/c1-10-19-28-29(20-11-2)31(22-13-4)33(24-15-6)35(26-17-8,27-18-9)34(25-16-7)32(23-14-5)30(28)21-12-3/h28-30H,10-27H2,1-9H3/b33-31-,34-32-/t28?,29-,30+.
What are the key properties of (1Z,4Z,6S,8R)-1,2,3,3,4,5,6,7,8-nonapropylcycloocta-1,4-diene?
(1Z,4Z,6S,8R)-1,2,3,3,4,5,6,7,8-nonapropylcycloocta-1,4-diene has a molecular weight of 486.91 g/mol, XLogP of 12.63, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4Z,6S,8R)-1,2,3,3,4,5,6,7,8-nonapropylcycloocta-1,4-diene is sourced from PubChem (CID 173419999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).