azane;(9Z,29Z)-19-tert-butyloctatriaconta-9,29-diene

C42H85N — CID 175292627

IUPACazane;(9Z,29Z)-19-tert-butyloctatriaconta-9,29-diene
SMILESCCCCCCCC/C=C\CCCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)C(C)(C)C.N
InChIInChI=1S/C42H82.H3N/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-41(42(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,41H,6-19,24-40H2,1-5H3;1H3/b22-20-,23-21-;
InChIKeyOLBBFSKHLUCUCE-LQDDAWAPSA-N
MW604.15 g/mol
LogP16.06
Rot. Bonds33

About azane;(9Z,29Z)-19-tert-butyloctatriaconta-9,29-diene

azane;(9Z,29Z)-19-tert-butyloctatriaconta-9,29-diene (PubChem CID 175292627) has the molecular formula C42H85N and a molecular weight of 604.15 g/mol. Its IUPAC name is azane;(9Z,29Z)-19-tert-butyloctatriaconta-9,29-diene.

Molecular Properties

Compound Nameazane;(9Z,29Z)-19-tert-butyloctatriaconta-9,29-diene
PubChem CID175292627
Molecular FormulaC42H85N
Molecular Weight604.15 g/mol
Exact Mass603.67
IUPAC Nameazane;(9Z,29Z)-19-tert-butyloctatriaconta-9,29-diene
SMILESCCCCCCCC/C=C\CCCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)C(C)(C)C.N
InChIInChI=1S/C42H82.H3N/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-41(42(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,41H,6-19,24-40H2,1-5H3;1H3/b22-20-,23-21-;
InChIKeyOLBBFSKHLUCUCE-LQDDAWAPSA-N
XLogP16.06
TPSA35.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.15
LogP ≤ 516.06
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

6-tert-butylundecane
CID 90714582
9-tert-butyl-14-octyldocosane
CID 166495626
4-tert-butyldecane-1-thiol
CID 88900785
(Z)-docos-9-ene
CID 11690102
(E)-hexadec-6-ene
CID 5352260
(E)-hexacos-10-ene
CID 22172169
(E)-nonacos-10-ene
CID 14367300
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895
heptatriacont-13-ene
CID 71378710
(E)-docos-6-ene
CID 22172020
triacont-12-ene
CID 54535715

Frequently Asked Questions

What is the IUPAC name of azane;(9Z,29Z)-19-tert-butyloctatriaconta-9,29-diene?
The IUPAC name of azane;(9Z,29Z)-19-tert-butyloctatriaconta-9,29-diene (CID 175292627) is azane;(9Z,29Z)-19-tert-butyloctatriaconta-9,29-diene.
What is the SMILES notation for azane;(9Z,29Z)-19-tert-butyloctatriaconta-9,29-diene?
The canonical SMILES for azane;(9Z,29Z)-19-tert-butyloctatriaconta-9,29-diene is CCCCCCCC/C=C\CCCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)C(C)(C)C.N.
What is the InChIKey of azane;(9Z,29Z)-19-tert-butyloctatriaconta-9,29-diene?
The InChIKey is OLBBFSKHLUCUCE-LQDDAWAPSA-N. The full InChI is InChI=1S/C42H82.H3N/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-41(42(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,41H,6-19,24-40H2,1-5H3;1H3/b22-20-,23-21-;.
What are the key properties of azane;(9Z,29Z)-19-tert-butyloctatriaconta-9,29-diene?
azane;(9Z,29Z)-19-tert-butyloctatriaconta-9,29-diene has a molecular weight of 604.15 g/mol, XLogP of 16.06, 33 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(9Z,29Z)-19-tert-butyloctatriaconta-9,29-diene is sourced from PubChem (CID 175292627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).