ethane;(7S)-1-ethenylsulfanyl-3,7-dimethyl-4-methylideneundec-2-ene;1-ethoxy-3-ethylcyclobutane;4-propan-2-ylidenehept-2-ene

C38H74OS — CID 143682185

IUPACethane;(7S)-1-ethenylsulfanyl-3,7-dimethyl-4-methylideneundec-2-ene;1-ethoxy-3-ethylcyclobutane;4-propan-2-ylidenehept-2-ene
SMILESC=CSCC=C(C)C(=C)CC[C@@H](C)CCCC.CC.CC.CC=CC(CCC)=C(C)C.CCOC1CC(CC)C1
InChIInChI=1S/C16H28S.C10H18.C8H16O.2C2H6/c1-6-8-9-14(3)10-11-15(4)16(5)12-13-17-7-2;1-5-7-10(8-6-2)9(3)4;1-3-7-5-8(6-7)9-4-2;2*1-2/h7,12,14H,2,4,6,8-11,13H2,1,3,5H3;5,7H,6,8H2,1-4H3;7-8H,3-6H2,1-2H3;2*1-2H3/t14-;;;;/m0..../s1
InChIKeyGJAJPTYXBKLOPX-XCYGSCDUSA-N
MW579.08 g/mol
LogP13.94
Rot. Bonds16

About ethane;(7S)-1-ethenylsulfanyl-3,7-dimethyl-4-methylideneundec-2-ene;1-ethoxy-3-ethylcyclobutane;4-propan-2-ylidenehept-2-ene

ethane;(7S)-1-ethenylsulfanyl-3,7-dimethyl-4-methylideneundec-2-ene;1-ethoxy-3-ethylcyclobutane;4-propan-2-ylidenehept-2-ene (PubChem CID 143682185) has the molecular formula C38H74OS and a molecular weight of 579.08 g/mol. Its IUPAC name is ethane;(7S)-1-ethenylsulfanyl-3,7-dimethyl-4-methylideneundec-2-ene;1-ethoxy-3-ethylcyclobutane;4-propan-2-ylidenehept-2-ene.

Molecular Properties

Compound Nameethane;(7S)-1-ethenylsulfanyl-3,7-dimethyl-4-methylideneundec-2-ene;1-ethoxy-3-ethylcyclobutane;4-propan-2-ylidenehept-2-ene
PubChem CID143682185
Molecular FormulaC38H74OS
Molecular Weight579.08 g/mol
Exact Mass578.55
IUPAC Nameethane;(7S)-1-ethenylsulfanyl-3,7-dimethyl-4-methylideneundec-2-ene;1-ethoxy-3-ethylcyclobutane;4-propan-2-ylidenehept-2-ene
SMILESC=CSCC=C(C)C(=C)CC[C@@H](C)CCCC.CC.CC.CC=CC(CCC)=C(C)C.CCOC1CC(CC)C1
InChIInChI=1S/C16H28S.C10H18.C8H16O.2C2H6/c1-6-8-9-14(3)10-11-15(4)16(5)12-13-17-7-2;1-5-7-10(8-6-2)9(3)4;1-3-7-5-8(6-7)9-4-2;2*1-2/h7,12,14H,2,4,6,8-11,13H2,1,3,5H3;5,7H,6,8H2,1-4H3;7-8H,3-6H2,1-2H3;2*1-2H3/t14-;;;;/m0..../s1
InChIKeyGJAJPTYXBKLOPX-XCYGSCDUSA-N
XLogP13.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.08
LogP ≤ 513.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-dimethylcyclohexane;ethane;1-ethyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]oxycyclobutane;(1E,3Z)-1-ethylsulfanyl-2,3-dimethylhexa-1,3-diene
CID 143683504

Frequently Asked Questions

What is the IUPAC name of ethane;(7S)-1-ethenylsulfanyl-3,7-dimethyl-4-methylideneundec-2-ene;1-ethoxy-3-ethylcyclobutane;4-propan-2-ylidenehept-2-ene?
The IUPAC name of ethane;(7S)-1-ethenylsulfanyl-3,7-dimethyl-4-methylideneundec-2-ene;1-ethoxy-3-ethylcyclobutane;4-propan-2-ylidenehept-2-ene (CID 143682185) is ethane;(7S)-1-ethenylsulfanyl-3,7-dimethyl-4-methylideneundec-2-ene;1-ethoxy-3-ethylcyclobutane;4-propan-2-ylidenehept-2-ene.
What is the SMILES notation for ethane;(7S)-1-ethenylsulfanyl-3,7-dimethyl-4-methylideneundec-2-ene;1-ethoxy-3-ethylcyclobutane;4-propan-2-ylidenehept-2-ene?
The canonical SMILES for ethane;(7S)-1-ethenylsulfanyl-3,7-dimethyl-4-methylideneundec-2-ene;1-ethoxy-3-ethylcyclobutane;4-propan-2-ylidenehept-2-ene is C=CSCC=C(C)C(=C)CC[C@@H](C)CCCC.CC.CC.CC=CC(CCC)=C(C)C.CCOC1CC(CC)C1.
What is the InChIKey of ethane;(7S)-1-ethenylsulfanyl-3,7-dimethyl-4-methylideneundec-2-ene;1-ethoxy-3-ethylcyclobutane;4-propan-2-ylidenehept-2-ene?
The InChIKey is GJAJPTYXBKLOPX-XCYGSCDUSA-N. The full InChI is InChI=1S/C16H28S.C10H18.C8H16O.2C2H6/c1-6-8-9-14(3)10-11-15(4)16(5)12-13-17-7-2;1-5-7-10(8-6-2)9(3)4;1-3-7-5-8(6-7)9-4-2;2*1-2/h7,12,14H,2,4,6,8-11,13H2,1,3,5H3;5,7H,6,8H2,1-4H3;7-8H,3-6H2,1-2H3;2*1-2H3/t14-;;;;/m0..../s1.
What are the key properties of ethane;(7S)-1-ethenylsulfanyl-3,7-dimethyl-4-methylideneundec-2-ene;1-ethoxy-3-ethylcyclobutane;4-propan-2-ylidenehept-2-ene?
ethane;(7S)-1-ethenylsulfanyl-3,7-dimethyl-4-methylideneundec-2-ene;1-ethoxy-3-ethylcyclobutane;4-propan-2-ylidenehept-2-ene has a molecular weight of 579.08 g/mol, XLogP of 13.94, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(7S)-1-ethenylsulfanyl-3,7-dimethyl-4-methylideneundec-2-ene;1-ethoxy-3-ethylcyclobutane;4-propan-2-ylidenehept-2-ene is sourced from PubChem (CID 143682185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).