(E)-12,13-bis(prop-1-ynyl)tetracos-12-ene

C30H52 — CID 102583899

IUPAC(E)-12,13-bis(prop-1-ynyl)tetracos-12-ene
SMILESCC#C/C(CCCCCCCCCCC)=C(/C#CC)CCCCCCCCCCC
InChIInChI=1S/C30H52/c1-5-9-11-13-15-17-19-21-23-27-29(25-7-3)30(26-8-4)28-24-22-20-18-16-14-12-10-6-2/h5-6,9-24,27-28H2,1-4H3/b30-29+
InChIKeyWMKNPSMKLPWHQY-QVIHXGFCSA-N
MW412.75 g/mol
LogP10.17
Rot. Bonds20

About (E)-12,13-bis(prop-1-ynyl)tetracos-12-ene

(E)-12,13-bis(prop-1-ynyl)tetracos-12-ene (PubChem CID 102583899) has the molecular formula C30H52 and a molecular weight of 412.75 g/mol. Its IUPAC name is (E)-12,13-bis(prop-1-ynyl)tetracos-12-ene.

Molecular Properties

Compound Name(E)-12,13-bis(prop-1-ynyl)tetracos-12-ene
PubChem CID102583899
Molecular FormulaC30H52
Molecular Weight412.75 g/mol
Exact Mass412.41
IUPAC Name(E)-12,13-bis(prop-1-ynyl)tetracos-12-ene
SMILESCC#C/C(CCCCCCCCCCC)=C(/C#CC)CCCCCCCCCCC
InChIInChI=1S/C30H52/c1-5-9-11-13-15-17-19-21-23-27-29(25-7-3)30(26-8-4)28-24-22-20-18-16-14-12-10-6-2/h5-6,9-24,27-28H2,1-4H3/b30-29+
InChIKeyWMKNPSMKLPWHQY-QVIHXGFCSA-N
XLogP10.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.75
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5,6-Dibutyl-dec-5-ene
CID 11807167
1,2-Dioctylcyclopropene
CID 556893
8-Hexadecene, 8,9-diheptyl-
CID 634521
(+)-(e)-1,2-Dipentylcyclododecene
CID 13102001
Hept-2-ynylidenecyclopentadecane
CID 86052684
1,1'-Bi(cyclododecylidene)
CID 12600439
(1Z)-1,2-dipentylcyclooctene
CID 134983640
7,8-Diethyltetradec-7-ene
CID 53634076
9,10-Dimethylicos-9-ene
CID 86104511
Cyclotetradecene, 1,2-dimethyl-
CID 5376356
(1E)-1,2-dimethylcyclotetradecene
CID 6537103
(Z)-6-butyl-5-iodohexadec-5-en-9-yne
CID 10873112

Frequently Asked Questions

What is the IUPAC name of (E)-12,13-bis(prop-1-ynyl)tetracos-12-ene?
The IUPAC name of (E)-12,13-bis(prop-1-ynyl)tetracos-12-ene (CID 102583899) is (E)-12,13-bis(prop-1-ynyl)tetracos-12-ene.
What is the SMILES notation for (E)-12,13-bis(prop-1-ynyl)tetracos-12-ene?
The canonical SMILES for (E)-12,13-bis(prop-1-ynyl)tetracos-12-ene is CC#C/C(CCCCCCCCCCC)=C(/C#CC)CCCCCCCCCCC.
What is the InChIKey of (E)-12,13-bis(prop-1-ynyl)tetracos-12-ene?
The InChIKey is WMKNPSMKLPWHQY-QVIHXGFCSA-N. The full InChI is InChI=1S/C30H52/c1-5-9-11-13-15-17-19-21-23-27-29(25-7-3)30(26-8-4)28-24-22-20-18-16-14-12-10-6-2/h5-6,9-24,27-28H2,1-4H3/b30-29+.
What are the key properties of (E)-12,13-bis(prop-1-ynyl)tetracos-12-ene?
(E)-12,13-bis(prop-1-ynyl)tetracos-12-ene has a molecular weight of 412.75 g/mol, XLogP of 10.17, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-12,13-bis(prop-1-ynyl)tetracos-12-ene is sourced from PubChem (CID 102583899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).