nonacos-1-ene-4,6,8,10,12,14,16,18,20,22,24-undecol

C29H58O11 — CID 121434328

IUPACnonacos-1-ene-4,6,8,10,12,14,16,18,20,22,24-undecol
SMILESC=CCC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CCCCC
InChIInChI=1S/C29H58O11/c1-3-5-6-8-20(31)10-22(33)12-24(35)14-26(37)16-28(39)18-29(40)17-27(38)15-25(36)13-23(34)11-21(32)9-19(30)7-4-2/h4,19-40H,2-3,5-18H2,1H3
InChIKeyYVGVJPYCCWRVLM-UHFFFAOYSA-N
MW582.77 g/mol
LogP0.01
Rot. Bonds26

About nonacos-1-ene-4,6,8,10,12,14,16,18,20,22,24-undecol

nonacos-1-ene-4,6,8,10,12,14,16,18,20,22,24-undecol (PubChem CID 121434328) has the molecular formula C29H58O11 and a molecular weight of 582.77 g/mol. Its IUPAC name is nonacos-1-ene-4,6,8,10,12,14,16,18,20,22,24-undecol.

Molecular Properties

Compound Namenonacos-1-ene-4,6,8,10,12,14,16,18,20,22,24-undecol
PubChem CID121434328
Molecular FormulaC29H58O11
Molecular Weight582.77 g/mol
Exact Mass582.40
IUPAC Namenonacos-1-ene-4,6,8,10,12,14,16,18,20,22,24-undecol
SMILESC=CCC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CCCCC
InChIInChI=1S/C29H58O11/c1-3-5-6-8-20(31)10-22(33)12-24(35)14-26(37)16-28(39)18-29(40)17-27(38)15-25(36)13-23(34)11-21(32)9-19(30)7-4-2/h4,19-40H,2-3,5-18H2,1H3
InChIKeyYVGVJPYCCWRVLM-UHFFFAOYSA-N
XLogP0.01
TPSA222.53 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500582.77
LogP ≤ 50.01
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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(7S,9R)-tetratriacontane-7,9-diol
CID 165357894
(6S,8S)-heptacosane-6,8-diol
CID 10693038
(4S,6R)-6-methoxydodec-1-en-4-ol
CID 11095973
(3R,5S)-3-methyldec-1-en-5-ol
CID 135060658
benzoic acid;dec-1-ene-4,6-diol
CID 68742296
(5R,7S)-undecane-5,7-diol
CID 10899409
nonadec-18-en-7-ol
CID 54362965
(9S)-heptadec-1-en-9-ol
CID 86644250

Frequently Asked Questions

What is the IUPAC name of nonacos-1-ene-4,6,8,10,12,14,16,18,20,22,24-undecol?
The IUPAC name of nonacos-1-ene-4,6,8,10,12,14,16,18,20,22,24-undecol (CID 121434328) is nonacos-1-ene-4,6,8,10,12,14,16,18,20,22,24-undecol.
What is the SMILES notation for nonacos-1-ene-4,6,8,10,12,14,16,18,20,22,24-undecol?
The canonical SMILES for nonacos-1-ene-4,6,8,10,12,14,16,18,20,22,24-undecol is C=CCC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CCCCC.
What is the InChIKey of nonacos-1-ene-4,6,8,10,12,14,16,18,20,22,24-undecol?
The InChIKey is YVGVJPYCCWRVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O11/c1-3-5-6-8-20(31)10-22(33)12-24(35)14-26(37)16-28(39)18-29(40)17-27(38)15-25(36)13-23(34)11-21(32)9-19(30)7-4-2/h4,19-40H,2-3,5-18H2,1H3.
What are the key properties of nonacos-1-ene-4,6,8,10,12,14,16,18,20,22,24-undecol?
nonacos-1-ene-4,6,8,10,12,14,16,18,20,22,24-undecol has a molecular weight of 582.77 g/mol, XLogP of 0.01, 26 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for nonacos-1-ene-4,6,8,10,12,14,16,18,20,22,24-undecol is sourced from PubChem (CID 121434328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).