ethane;1-ethyl-2-(3-methylhexan-2-yl)-1,2,3,4,6,7-hexahydronaphthalene

C27H56 — CID 142056968

IUPACethane;1-ethyl-2-(3-methylhexan-2-yl)-1,2,3,4,6,7-hexahydronaphthalene
SMILESCC.CC.CC.CC.CCCC(C)C(C)C1CCC2=CCCC=C2C1CC
InChIInChI=1S/C19H32.4C2H6/c1-5-9-14(3)15(4)18-13-12-16-10-7-8-11-19(16)17(18)6-2;4*1-2/h10-11,14-15,17-18H,5-9,12-13H2,1-4H3;4*1-2H3
InChIKeyOIJPTUMJAQYGSD-UHFFFAOYSA-N
MW380.75 g/mol
LogP10.25
Rot. Bonds5

About ethane;1-ethyl-2-(3-methylhexan-2-yl)-1,2,3,4,6,7-hexahydronaphthalene

ethane;1-ethyl-2-(3-methylhexan-2-yl)-1,2,3,4,6,7-hexahydronaphthalene (PubChem CID 142056968) has the molecular formula C27H56 and a molecular weight of 380.75 g/mol. Its IUPAC name is ethane;1-ethyl-2-(3-methylhexan-2-yl)-1,2,3,4,6,7-hexahydronaphthalene.

Molecular Properties

Compound Nameethane;1-ethyl-2-(3-methylhexan-2-yl)-1,2,3,4,6,7-hexahydronaphthalene
PubChem CID142056968
Molecular FormulaC27H56
Molecular Weight380.75 g/mol
Exact Mass380.44
IUPAC Nameethane;1-ethyl-2-(3-methylhexan-2-yl)-1,2,3,4,6,7-hexahydronaphthalene
SMILESCC.CC.CC.CC.CCCC(C)C(C)C1CCC2=CCCC=C2C1CC
InChIInChI=1S/C19H32.4C2H6/c1-5-9-14(3)15(4)18-13-12-16-10-7-8-11-19(16)17(18)6-2;4*1-2/h10-11,14-15,17-18H,5-9,12-13H2,1-4H3;4*1-2H3
InChIKeyOIJPTUMJAQYGSD-UHFFFAOYSA-N
XLogP10.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.75
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Alpha-Carotene
CID 6419725
delta-Cadinene
CID 441005
Alpha-muurolene, (-)-
CID 12306047
Abieta-7,13-diene
CID 443470
(4aS,4bS,10aS)-1,2,3,4,4a,4b,5,9,10,10a-Decahydro-1,1,4a-trimethyl-7-(1-methylethyl)phenanthrene
CID 443471
Neoabietadiene
CID 443472
all-trans-alpha-Carotene
CID 4369188
(+)-5-Epi-Aristolochene
CID 5460659
Amorpha-4,11-diene
CID 11052747
1-epi-Bicyclosesquiphellandrene
CID 521496
3,7(11)-Eudesmadiene
CID 522296
gamma-Cadinene
CID 6432404

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-2-(3-methylhexan-2-yl)-1,2,3,4,6,7-hexahydronaphthalene?
The IUPAC name of ethane;1-ethyl-2-(3-methylhexan-2-yl)-1,2,3,4,6,7-hexahydronaphthalene (CID 142056968) is ethane;1-ethyl-2-(3-methylhexan-2-yl)-1,2,3,4,6,7-hexahydronaphthalene.
What is the SMILES notation for ethane;1-ethyl-2-(3-methylhexan-2-yl)-1,2,3,4,6,7-hexahydronaphthalene?
The canonical SMILES for ethane;1-ethyl-2-(3-methylhexan-2-yl)-1,2,3,4,6,7-hexahydronaphthalene is CC.CC.CC.CC.CCCC(C)C(C)C1CCC2=CCCC=C2C1CC.
What is the InChIKey of ethane;1-ethyl-2-(3-methylhexan-2-yl)-1,2,3,4,6,7-hexahydronaphthalene?
The InChIKey is OIJPTUMJAQYGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32.4C2H6/c1-5-9-14(3)15(4)18-13-12-16-10-7-8-11-19(16)17(18)6-2;4*1-2/h10-11,14-15,17-18H,5-9,12-13H2,1-4H3;4*1-2H3.
What are the key properties of ethane;1-ethyl-2-(3-methylhexan-2-yl)-1,2,3,4,6,7-hexahydronaphthalene?
ethane;1-ethyl-2-(3-methylhexan-2-yl)-1,2,3,4,6,7-hexahydronaphthalene has a molecular weight of 380.75 g/mol, XLogP of 10.25, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-2-(3-methylhexan-2-yl)-1,2,3,4,6,7-hexahydronaphthalene is sourced from PubChem (CID 142056968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).