(E)-27,28-dimethylnonacos-18-ene-5,7,10,12,14,16,20,22,24-nonol

C31H62O9 — CID 59713287

IUPAC(E)-27,28-dimethylnonacos-18-ene-5,7,10,12,14,16,20,22,24-nonol
SMILESCCCCC(O)CC(O)CCC(O)CC(O)CC(O)CC(O)C/C=C/C(O)CC(O)CC(O)CCC(C)C(C)C
InChIInChI=1S/C31H62O9/c1-5-6-8-23(32)15-27(36)13-14-28(37)19-31(40)20-30(39)17-25(34)10-7-9-24(33)16-29(38)18-26(35)12-11-22(4)21(2)3/h7,9,21-40H,5-6,8,10-20H2,1-4H3/b9-7+
InChIKeyHASUETBPUKMPAZ-VQHVLOKHSA-N
MW578.83 g/mol
LogP2.56
Rot. Bonds25

About (E)-27,28-dimethylnonacos-18-ene-5,7,10,12,14,16,20,22,24-nonol

(E)-27,28-dimethylnonacos-18-ene-5,7,10,12,14,16,20,22,24-nonol (PubChem CID 59713287) has the molecular formula C31H62O9 and a molecular weight of 578.83 g/mol. Its IUPAC name is (E)-27,28-dimethylnonacos-18-ene-5,7,10,12,14,16,20,22,24-nonol.

Molecular Properties

Compound Name(E)-27,28-dimethylnonacos-18-ene-5,7,10,12,14,16,20,22,24-nonol
PubChem CID59713287
Molecular FormulaC31H62O9
Molecular Weight578.83 g/mol
Exact Mass578.44
IUPAC Name(E)-27,28-dimethylnonacos-18-ene-5,7,10,12,14,16,20,22,24-nonol
SMILESCCCCC(O)CC(O)CCC(O)CC(O)CC(O)CC(O)C/C=C/C(O)CC(O)CC(O)CCC(C)C(C)C
InChIInChI=1S/C31H62O9/c1-5-6-8-23(32)15-27(36)13-14-28(37)19-31(40)20-30(39)17-25(34)10-7-9-24(33)16-29(38)18-26(35)12-11-22(4)21(2)3/h7,9,21-40H,5-6,8,10-20H2,1-4H3/b9-7+
InChIKeyHASUETBPUKMPAZ-VQHVLOKHSA-N
XLogP2.56
TPSA182.07 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.83
LogP ≤ 52.56
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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 (E)-27,28-dimethylnonacos-18-ene-5,7,10,12,14,16,20,22,24-nonol?
The IUPAC name of (E)-27,28-dimethylnonacos-18-ene-5,7,10,12,14,16,20,22,24-nonol (CID 59713287) is (E)-27,28-dimethylnonacos-18-ene-5,7,10,12,14,16,20,22,24-nonol.
What is the SMILES notation for (E)-27,28-dimethylnonacos-18-ene-5,7,10,12,14,16,20,22,24-nonol?
The canonical SMILES for (E)-27,28-dimethylnonacos-18-ene-5,7,10,12,14,16,20,22,24-nonol is CCCCC(O)CC(O)CCC(O)CC(O)CC(O)CC(O)C/C=C/C(O)CC(O)CC(O)CCC(C)C(C)C.
What is the InChIKey of (E)-27,28-dimethylnonacos-18-ene-5,7,10,12,14,16,20,22,24-nonol?
The InChIKey is HASUETBPUKMPAZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C31H62O9/c1-5-6-8-23(32)15-27(36)13-14-28(37)19-31(40)20-30(39)17-25(34)10-7-9-24(33)16-29(38)18-26(35)12-11-22(4)21(2)3/h7,9,21-40H,5-6,8,10-20H2,1-4H3/b9-7+.
What are the key properties of (E)-27,28-dimethylnonacos-18-ene-5,7,10,12,14,16,20,22,24-nonol?
(E)-27,28-dimethylnonacos-18-ene-5,7,10,12,14,16,20,22,24-nonol has a molecular weight of 578.83 g/mol, XLogP of 2.56, 25 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-27,28-dimethylnonacos-18-ene-5,7,10,12,14,16,20,22,24-nonol is sourced from PubChem (CID 59713287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).