butane;ethane;(Z,11S,12S)-5-ethylidene-3,11,12-trimethylheptadec-7-ene;propane

C33H72 — CID 143978443

IUPACbutane;ethane;(Z,11S,12S)-5-ethylidene-3,11,12-trimethylheptadec-7-ene;propane
SMILESCC.CC.CC=C(C/C=C\CC[C@H](C)[C@@H](C)CCCCC)CC(C)CC.CCC.CCCC
InChIInChI=1S/C22H42.C4H10.C3H8.2C2H6/c1-7-10-12-15-20(5)21(6)16-13-11-14-17-22(9-3)18-19(4)8-2;1-3-4-2;1-3-2;2*1-2/h9,11,14,19-21H,7-8,10,12-13,15-18H2,1-6H3;3-4H2,1-2H3;3H2,1-2H3;2*1-2H3/b14-11-,22-9?;;;;/t19?,20-,21-;;;;/m0..../s1
InChIKeyUYCVJFHFTPEXEJ-OIIXCIGHSA-N
MW468.94 g/mol
LogP13.22
Rot. Bonds14

About butane;ethane;(Z,11S,12S)-5-ethylidene-3,11,12-trimethylheptadec-7-ene;propane

butane;ethane;(Z,11S,12S)-5-ethylidene-3,11,12-trimethylheptadec-7-ene;propane (PubChem CID 143978443) has the molecular formula C33H72 and a molecular weight of 468.94 g/mol. Its IUPAC name is butane;ethane;(Z,11S,12S)-5-ethylidene-3,11,12-trimethylheptadec-7-ene;propane.

Molecular Properties

Compound Namebutane;ethane;(Z,11S,12S)-5-ethylidene-3,11,12-trimethylheptadec-7-ene;propane
PubChem CID143978443
Molecular FormulaC33H72
Molecular Weight468.94 g/mol
Exact Mass468.56
IUPAC Namebutane;ethane;(Z,11S,12S)-5-ethylidene-3,11,12-trimethylheptadec-7-ene;propane
SMILESCC.CC.CC=C(C/C=C\CC[C@H](C)[C@@H](C)CCCCC)CC(C)CC.CCC.CCCC
InChIInChI=1S/C22H42.C4H10.C3H8.2C2H6/c1-7-10-12-15-20(5)21(6)16-13-11-14-17-22(9-3)18-19(4)8-2;1-3-4-2;1-3-2;2*1-2/h9,11,14,19-21H,7-8,10,12-13,15-18H2,1-6H3;3-4H2,1-2H3;3H2,1-2H3;2*1-2H3/b14-11-,22-9?;;;;/t19?,20-,21-;;;;/m0..../s1
InChIKeyUYCVJFHFTPEXEJ-OIIXCIGHSA-N
XLogP13.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.94
LogP ≤ 513.22
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'}

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Related Compounds

8,9-dimethyltetradec-4-ene
CID 123353061
5-ethylidene-3,7-dimethyldecane
CID 91539867
(Z)-3-methylheptadec-6-ene
CID 159647190
3,4-dimethyldecane;ethane
CID 170980289
3-ethyl-5-methylhept-2-ene
CID 90962982
2,4-dimethylnon-1-ene
CID 55268908
16,17-dimethyltritriacontane
CID 91506561
(10S,11S)-10,11-dimethylicosane
CID 14870619
11,12-dimethyloctacosane
CID 23345853
11,12-dimethyltricosane
CID 173430605
8,9-dimethylhexacosane
CID 160651612
9,10-dimethyl-5-methylidenepentadecane
CID 142544689

Frequently Asked Questions

What is the IUPAC name of butane;ethane;(Z,11S,12S)-5-ethylidene-3,11,12-trimethylheptadec-7-ene;propane?
The IUPAC name of butane;ethane;(Z,11S,12S)-5-ethylidene-3,11,12-trimethylheptadec-7-ene;propane (CID 143978443) is butane;ethane;(Z,11S,12S)-5-ethylidene-3,11,12-trimethylheptadec-7-ene;propane.
What is the SMILES notation for butane;ethane;(Z,11S,12S)-5-ethylidene-3,11,12-trimethylheptadec-7-ene;propane?
The canonical SMILES for butane;ethane;(Z,11S,12S)-5-ethylidene-3,11,12-trimethylheptadec-7-ene;propane is CC.CC.CC=C(C/C=C\CC[C@H](C)[C@@H](C)CCCCC)CC(C)CC.CCC.CCCC.
What is the InChIKey of butane;ethane;(Z,11S,12S)-5-ethylidene-3,11,12-trimethylheptadec-7-ene;propane?
The InChIKey is UYCVJFHFTPEXEJ-OIIXCIGHSA-N. The full InChI is InChI=1S/C22H42.C4H10.C3H8.2C2H6/c1-7-10-12-15-20(5)21(6)16-13-11-14-17-22(9-3)18-19(4)8-2;1-3-4-2;1-3-2;2*1-2/h9,11,14,19-21H,7-8,10,12-13,15-18H2,1-6H3;3-4H2,1-2H3;3H2,1-2H3;2*1-2H3/b14-11-,22-9?;;;;/t19?,20-,21-;;;;/m0..../s1.
What are the key properties of butane;ethane;(Z,11S,12S)-5-ethylidene-3,11,12-trimethylheptadec-7-ene;propane?
butane;ethane;(Z,11S,12S)-5-ethylidene-3,11,12-trimethylheptadec-7-ene;propane has a molecular weight of 468.94 g/mol, XLogP of 13.22, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;(Z,11S,12S)-5-ethylidene-3,11,12-trimethylheptadec-7-ene;propane is sourced from PubChem (CID 143978443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).