(12S)-12-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,14,14-pentacosamethylhexadecane

C43H88 — CID 123648575

IUPAC(12S)-12-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,14,14-pentacosamethylhexadecane
SMILESCCC(C)(C)C(C)(C)[C@](C)(CC)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C
InChIInChI=1S/C43H88/c1-29-32(6,7)34(10,11)43(28,30-2)42(26,27)41(24,25)40(22,23)39(20,21)38(18,19)37(16,17)36(14,15)35(12,13)33(8,9)31(3,4)5/h29-30H2,1-28H3/t43-/m0/s1
InChIKeyDWXRLXXMLNAOCO-QLKFWGTOSA-N
MW605.18 g/mol
LogP15.15
Rot. Bonds13

About (12S)-12-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,14,14-pentacosamethylhexadecane

(12S)-12-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,14,14-pentacosamethylhexadecane (PubChem CID 123648575) has the molecular formula C43H88 and a molecular weight of 605.18 g/mol. Its IUPAC name is (12S)-12-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,14,14-pentacosamethylhexadecane.

Molecular Properties

Compound Name(12S)-12-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,14,14-pentacosamethylhexadecane
PubChem CID123648575
Molecular FormulaC43H88
Molecular Weight605.18 g/mol
Exact Mass604.69
IUPAC Name(12S)-12-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,14,14-pentacosamethylhexadecane
SMILESCCC(C)(C)C(C)(C)[C@](C)(CC)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C
InChIInChI=1S/C43H88/c1-29-32(6,7)34(10,11)43(28,30-2)42(26,27)41(24,25)40(22,23)39(20,21)38(18,19)37(16,17)36(14,15)35(12,13)33(8,9)31(3,4)5/h29-30H2,1-28H3/t43-/m0/s1
InChIKeyDWXRLXXMLNAOCO-QLKFWGTOSA-N
XLogP15.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.18
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (12S)-12-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,14,14-pentacosamethylhexadecane with MolForge

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Related Compounds

3,3,4,4,5,5-hexamethylheptane
CID 22899431
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21-tetracontamethyldocosane
CID 123795334
2,2,3,3,4,4,6,6,7,7-decamethylnonane
CID 123949494
3-ethyl-2,2,3,4,5,5-hexamethylheptan-4-amine
CID 88947660
2,2,3,3,4,4-hexamethylhexane;2,2,3,4,4-pentamethyl-3-propan-2-ylhexane
CID 158030577
4-ethyl-2,3,4,5,5-pentamethyl-3-propan-2-ylheptane
CID 123480533
4,4-difluoro-3,3,5-trimethyl-5-(trifluoromethyl)heptane
CID 87075252
2,2,3,3,4,4,5,5,6,6,7,7-dodecamethylundecane
CID 123662569
4,4,5,5-tetrafluoro-3,3,6,6-tetramethyloctane
CID 88578867
3-ethyl-2-fluoro-2,3,4,4,5,5,6,6-octamethylnonane
CID 130342760
5,5-diethyl-2,2,3,3,4,4,6-heptamethylheptane
CID 123644711
4,4-difluoro-2,2,3,3-tetramethylhexane
CID 59226998

Frequently Asked Questions

What is the IUPAC name of (12S)-12-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,14,14-pentacosamethylhexadecane?
The IUPAC name of (12S)-12-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,14,14-pentacosamethylhexadecane (CID 123648575) is (12S)-12-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,14,14-pentacosamethylhexadecane.
What is the SMILES notation for (12S)-12-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,14,14-pentacosamethylhexadecane?
The canonical SMILES for (12S)-12-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,14,14-pentacosamethylhexadecane is CCC(C)(C)C(C)(C)[C@](C)(CC)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C.
What is the InChIKey of (12S)-12-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,14,14-pentacosamethylhexadecane?
The InChIKey is DWXRLXXMLNAOCO-QLKFWGTOSA-N. The full InChI is InChI=1S/C43H88/c1-29-32(6,7)34(10,11)43(28,30-2)42(26,27)41(24,25)40(22,23)39(20,21)38(18,19)37(16,17)36(14,15)35(12,13)33(8,9)31(3,4)5/h29-30H2,1-28H3/t43-/m0/s1.
What are the key properties of (12S)-12-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,14,14-pentacosamethylhexadecane?
(12S)-12-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,14,14-pentacosamethylhexadecane has a molecular weight of 605.18 g/mol, XLogP of 15.15, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-12-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,14,14-pentacosamethylhexadecane is sourced from PubChem (CID 123648575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).