4-ethynyl-2-methylpentadec-1-ene;heptane;3-methylundeca-1,2-diene;4-methylundecane

C49H96 — CID 142008997

IUPAC4-ethynyl-2-methylpentadec-1-ene;heptane;3-methylundeca-1,2-diene;4-methylundecane
SMILESC#CC(CCCCCCCCCCC)CC(=C)C.C=C=C(C)CCCCCCCC.CCCCCCC.CCCCCCCC(C)CCC
InChIInChI=1S/C18H32.C12H22.C12H26.C7H16/c1-5-7-8-9-10-11-12-13-14-15-18(6-2)16-17(3)4;1-4-6-7-8-9-10-11-12(3)5-2;1-4-6-7-8-9-11-12(3)10-5-2;1-3-5-7-6-4-2/h2,18H,3,5,7-16H2,1,4H3;2,4,6-11H2,1,3H3;12H,4-11H2,1-3H3;3-7H2,1-2H3
InChIKeyHWTKIXKISOIQPD-UHFFFAOYSA-N
MW685.31 g/mol
LogP18.35
Rot. Bonds31

About 4-ethynyl-2-methylpentadec-1-ene;heptane;3-methylundeca-1,2-diene;4-methylundecane

4-ethynyl-2-methylpentadec-1-ene;heptane;3-methylundeca-1,2-diene;4-methylundecane (PubChem CID 142008997) has the molecular formula C49H96 and a molecular weight of 685.31 g/mol. Its IUPAC name is 4-ethynyl-2-methylpentadec-1-ene;heptane;3-methylundeca-1,2-diene;4-methylundecane.

Molecular Properties

Compound Name4-ethynyl-2-methylpentadec-1-ene;heptane;3-methylundeca-1,2-diene;4-methylundecane
PubChem CID142008997
Molecular FormulaC49H96
Molecular Weight685.31 g/mol
Exact Mass684.75
IUPAC Name4-ethynyl-2-methylpentadec-1-ene;heptane;3-methylundeca-1,2-diene;4-methylundecane
SMILESC#CC(CCCCCCCCCCC)CC(=C)C.C=C=C(C)CCCCCCCC.CCCCCCC.CCCCCCCC(C)CCC
InChIInChI=1S/C18H32.C12H22.C12H26.C7H16/c1-5-7-8-9-10-11-12-13-14-15-18(6-2)16-17(3)4;1-4-6-7-8-9-10-11-12(3)5-2;1-4-6-7-8-9-11-12(3)10-5-2;1-3-5-7-6-4-2/h2,18H,3,5,7-16H2,1,4H3;2,4,6-11H2,1,3H3;12H,4-11H2,1-3H3;3-7H2,1-2H3
InChIKeyHWTKIXKISOIQPD-UHFFFAOYSA-N
XLogP18.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds31
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.31
LogP ≤ 518.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-ethynyl-2-methylpentadec-1-ene;heptane;3-methylundeca-1,2-diene;4-methylundecane 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

2,11-dimethylnonadec-1-ene
CID 123484198
N-(3-methylbutyl)-N-(8-methyldeca-8,9-dienyl)-8-methylideneoctadecan-1-amine;9-methylheptadecane
CID 169263282
3,7-dimethylnona-1,2-diene
CID 123384763
2,4-dimethylnon-1-ene
CID 55268908
4-ethynyldodecane
CID 15570330
(4S)-4-methyltridecane
CID 24884428
(4R)-4-methyldecane
CID 57191620
4-methyltritriacontane
CID 71346224
4-methyloctadecane
CID 517866
(4R)-4-methylpentadecane
CID 98062361
4,9-dimethylpentadecane
CID 123851930
4,10-dimethyltriacontane
CID 6430425

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-methylpentadec-1-ene;heptane;3-methylundeca-1,2-diene;4-methylundecane?
The IUPAC name of 4-ethynyl-2-methylpentadec-1-ene;heptane;3-methylundeca-1,2-diene;4-methylundecane (CID 142008997) is 4-ethynyl-2-methylpentadec-1-ene;heptane;3-methylundeca-1,2-diene;4-methylundecane.
What is the SMILES notation for 4-ethynyl-2-methylpentadec-1-ene;heptane;3-methylundeca-1,2-diene;4-methylundecane?
The canonical SMILES for 4-ethynyl-2-methylpentadec-1-ene;heptane;3-methylundeca-1,2-diene;4-methylundecane is C#CC(CCCCCCCCCCC)CC(=C)C.C=C=C(C)CCCCCCCC.CCCCCCC.CCCCCCCC(C)CCC.
What is the InChIKey of 4-ethynyl-2-methylpentadec-1-ene;heptane;3-methylundeca-1,2-diene;4-methylundecane?
The InChIKey is HWTKIXKISOIQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32.C12H22.C12H26.C7H16/c1-5-7-8-9-10-11-12-13-14-15-18(6-2)16-17(3)4;1-4-6-7-8-9-10-11-12(3)5-2;1-4-6-7-8-9-11-12(3)10-5-2;1-3-5-7-6-4-2/h2,18H,3,5,7-16H2,1,4H3;2,4,6-11H2,1,3H3;12H,4-11H2,1-3H3;3-7H2,1-2H3.
What are the key properties of 4-ethynyl-2-methylpentadec-1-ene;heptane;3-methylundeca-1,2-diene;4-methylundecane?
4-ethynyl-2-methylpentadec-1-ene;heptane;3-methylundeca-1,2-diene;4-methylundecane has a molecular weight of 685.31 g/mol, XLogP of 18.35, 31 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methylpentadec-1-ene;heptane;3-methylundeca-1,2-diene;4-methylundecane is sourced from PubChem (CID 142008997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).