indigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid

C20H41InO2 — CID 174327196

IUPACindigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
SMILESC/C(=C\C(=O)O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.[InH3]
InChIInChI=1S/C20H38O2.In.3H/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22;;;;/h15-18H,6-14H2,1-5H3,(H,21,22);;;;/b19-15+;;;;/t17-,18-;;;;/m1..../s1
InChIKeyLOZBRVWZJCAZJL-PJUKEXJTSA-N
MW428.36 g/mol
LogP5.27
Rot. Bonds13

About indigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid

indigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid (PubChem CID 174327196) has the molecular formula C20H41InO2 and a molecular weight of 428.36 g/mol. Its IUPAC name is indigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid.

Molecular Properties

Compound Nameindigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
PubChem CID174327196
Molecular FormulaC20H41InO2
Molecular Weight428.36 g/mol
Exact Mass428.21
IUPAC Nameindigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
SMILESC/C(=C\C(=O)O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.[InH3]
InChIInChI=1S/C20H38O2.In.3H/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22;;;;/h15-18H,6-14H2,1-5H3,(H,21,22);;;;/b19-15+;;;;/t17-,18-;;;;/m1..../s1
InChIKeyLOZBRVWZJCAZJL-PJUKEXJTSA-N
XLogP5.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.36
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze indigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

germane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
CID 174380036
CID 170924185
CID 170924185
lithium;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;bromide
CID 174970117
sodium;hydride;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;zinc;hydrofluoride
CID 174346153
3,12-dimethyltridec-2-enoic acid
CID 54254777
(E)-3,7,11,15-tetramethylhexadec-2-enoyl bromide
CID 175222711
(E)-3,6-dimethylhept-2-enoic acid
CID 21291054
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
N,N-bis(2-hydroxyethyl)-3,7,11,15-tetramethylhexadec-2-enamide
CID 54096321
4-hydroxy-7,11,15,19-tetramethylicosa-2,6-dien-5-one
CID 57023975
(7R,11R)-3,7,11,15-tetramethylhexadec-2-enal
CID 54256190
(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enal
CID 14035235

Frequently Asked Questions

What is the IUPAC name of indigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid?
The IUPAC name of indigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid (CID 174327196) is indigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid.
What is the SMILES notation for indigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid?
The canonical SMILES for indigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid is C/C(=C\C(=O)O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.[InH3].
What is the InChIKey of indigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid?
The InChIKey is LOZBRVWZJCAZJL-PJUKEXJTSA-N. The full InChI is InChI=1S/C20H38O2.In.3H/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22;;;;/h15-18H,6-14H2,1-5H3,(H,21,22);;;;/b19-15+;;;;/t17-,18-;;;;/m1..../s1.
What are the key properties of indigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid?
indigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid has a molecular weight of 428.36 g/mol, XLogP of 5.27, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for indigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid is sourced from PubChem (CID 174327196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).