alumane;(Z)-2,2-bis(2-methylpropyl)octadec-9-enoic acid

C26H53AlO2 — CID 175578247

IUPACalumane;(Z)-2,2-bis(2-methylpropyl)octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCC(CC(C)C)(CC(C)C)C(=O)O.[AlH3]
InChIInChI=1S/C26H50O2.Al.3H/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(25(27)28,21-23(2)3)22-24(4)5;;;;/h13-14,23-24H,6-12,15-22H2,1-5H3,(H,27,28);;;;/b14-13-;;;;
InChIKeyICJVRRQTHXMKQW-MHRKHEJKSA-N
MW424.69 g/mol
LogP7.61
Rot. Bonds19

About alumane;(Z)-2,2-bis(2-methylpropyl)octadec-9-enoic acid

alumane;(Z)-2,2-bis(2-methylpropyl)octadec-9-enoic acid (PubChem CID 175578247) has the molecular formula C26H53AlO2 and a molecular weight of 424.69 g/mol. Its IUPAC name is alumane;(Z)-2,2-bis(2-methylpropyl)octadec-9-enoic acid.

Molecular Properties

Compound Namealumane;(Z)-2,2-bis(2-methylpropyl)octadec-9-enoic acid
PubChem CID175578247
Molecular FormulaC26H53AlO2
Molecular Weight424.69 g/mol
Exact Mass424.39
IUPAC Namealumane;(Z)-2,2-bis(2-methylpropyl)octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCC(CC(C)C)(CC(C)C)C(=O)O.[AlH3]
InChIInChI=1S/C26H50O2.Al.3H/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(25(27)28,21-23(2)3)22-24(4)5;;;;/h13-14,23-24H,6-12,15-22H2,1-5H3,(H,27,28);;;;/b14-13-;;;;
InChIKeyICJVRRQTHXMKQW-MHRKHEJKSA-N
XLogP7.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.69
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

(9Z,12Z)-2,2-bis(2,3-dihydroxypropyl)octadeca-9,12-dienoic acid
CID 88550484
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
(Z)-2-dodecyl-2,4-dimethyloctadec-9-enoic acid
CID 174431545
(9Z,30Z)-19,21-dimethyl-19,21-bis(2-methylpropyl)nonatriaconta-9,30-dien-20-imine
CID 88658812
2,3-dihydroxy-2-[(Z)-nonadec-9-enyl]butanedioic acid
CID 141495778
carbonic acid;(Z)-octadec-9-ene
CID 87599003
2,2,3,3-tetramethyloctadec-9-enoic acid
CID 57173563
(Z)-2-methyl-2-propyloctadec-9-enoic acid
CID 160795376
2,2-diethylnonadecanoic acid
CID 139750929
2-hexyl-2-propylnonanoic acid
CID 25095857

Frequently Asked Questions

What is the IUPAC name of alumane;(Z)-2,2-bis(2-methylpropyl)octadec-9-enoic acid?
The IUPAC name of alumane;(Z)-2,2-bis(2-methylpropyl)octadec-9-enoic acid (CID 175578247) is alumane;(Z)-2,2-bis(2-methylpropyl)octadec-9-enoic acid.
What is the SMILES notation for alumane;(Z)-2,2-bis(2-methylpropyl)octadec-9-enoic acid?
The canonical SMILES for alumane;(Z)-2,2-bis(2-methylpropyl)octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCC(CC(C)C)(CC(C)C)C(=O)O.[AlH3].
What is the InChIKey of alumane;(Z)-2,2-bis(2-methylpropyl)octadec-9-enoic acid?
The InChIKey is ICJVRRQTHXMKQW-MHRKHEJKSA-N. The full InChI is InChI=1S/C26H50O2.Al.3H/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(25(27)28,21-23(2)3)22-24(4)5;;;;/h13-14,23-24H,6-12,15-22H2,1-5H3,(H,27,28);;;;/b14-13-;;;;.
What are the key properties of alumane;(Z)-2,2-bis(2-methylpropyl)octadec-9-enoic acid?
alumane;(Z)-2,2-bis(2-methylpropyl)octadec-9-enoic acid has a molecular weight of 424.69 g/mol, XLogP of 7.61, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;(Z)-2,2-bis(2-methylpropyl)octadec-9-enoic acid is sourced from PubChem (CID 175578247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).