2,3,5-trimethyl-6-[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]terephthalaldehyde

C31H52O2 — CID 123504445

IUPAC2,3,5-trimethyl-6-[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]terephthalaldehyde
SMILESCc1c(C)c(C=O)c(CC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)c(C)c1C=O
InChIInChI=1S/C31H52O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)18-19-29-28(8)30(20-32)26(6)27(7)31(29)21-33/h20-25H,9-19H2,1-8H3/t23-,24+,25-/m1/s1
InChIKeyAQHPPUQBMDKQIP-DSNGMDLFSA-N
MW456.76 g/mol
LogP9.24
Rot. Bonds17

About 2,3,5-trimethyl-6-[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]terephthalaldehyde

2,3,5-trimethyl-6-[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]terephthalaldehyde (PubChem CID 123504445) has the molecular formula C31H52O2 and a molecular weight of 456.76 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]terephthalaldehyde.

Molecular Properties

Compound Name2,3,5-trimethyl-6-[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]terephthalaldehyde
PubChem CID123504445
Molecular FormulaC31H52O2
Molecular Weight456.76 g/mol
Exact Mass456.40
IUPAC Name2,3,5-trimethyl-6-[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]terephthalaldehyde
SMILESCc1c(C)c(C=O)c(CC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)c(C)c1C=O
InChIInChI=1S/C31H52O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)18-19-29-28(8)30(20-32)26(6)27(7)31(29)21-33/h20-25H,9-19H2,1-8H3/t23-,24+,25-/m1/s1
InChIKeyAQHPPUQBMDKQIP-DSNGMDLFSA-N
XLogP9.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6,10,14-tetramethylpentadecanal
CID 14671060
3,7,11-trimethyldodecanal
CID 14420009
2,3-dimethoxy-5-methyl-6-[(3S,7R)-3,7,11-trimethyldodecyl]benzene-1,4-diol
CID 166174537
2,3-dimethoxy-5-methyl-6-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecyl]benzene-1,4-diol
CID 162639750
2,3-dimethoxy-5-methyl-6-(3,7,11,15-tetramethylhexadecyl)benzene-1,4-diol
CID 42626984
2-methyl-3-(3,7,11,15,19,23,27,31,35-nonamethylhexatriacontyl)naphthalene-1,4-diol
CID 657021
1,4-bis[(3R)-3,7-dimethyloctyl]benzene
CID 94774977
3-hydroxy-6-methyl-2-(3,7,11,15-tetramethylhexadecyl)benzenesulfonic acid
CID 88699237
5-(3,7-dimethyloctyl)pyrimidine-2,4,6-triamine
CID 23524567
2,5,9,13-tetramethyltetradecane
CID 58292409
(2R)-6-hydroxy-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-7-carbaldehyde
CID 15385866
4-[4-(3-carboxypropanoyloxy)-2,3,6-trimethyl-5-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecyl]phenoxy]-4-oxobutanoic acid
CID 139375028

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-6-[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]terephthalaldehyde?
The IUPAC name of 2,3,5-trimethyl-6-[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]terephthalaldehyde (CID 123504445) is 2,3,5-trimethyl-6-[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]terephthalaldehyde.
What is the SMILES notation for 2,3,5-trimethyl-6-[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]terephthalaldehyde?
The canonical SMILES for 2,3,5-trimethyl-6-[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]terephthalaldehyde is Cc1c(C)c(C=O)c(CC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)c(C)c1C=O.
What is the InChIKey of 2,3,5-trimethyl-6-[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]terephthalaldehyde?
The InChIKey is AQHPPUQBMDKQIP-DSNGMDLFSA-N. The full InChI is InChI=1S/C31H52O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)18-19-29-28(8)30(20-32)26(6)27(7)31(29)21-33/h20-25H,9-19H2,1-8H3/t23-,24+,25-/m1/s1.
What are the key properties of 2,3,5-trimethyl-6-[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]terephthalaldehyde?
2,3,5-trimethyl-6-[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]terephthalaldehyde has a molecular weight of 456.76 g/mol, XLogP of 9.24, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]terephthalaldehyde is sourced from PubChem (CID 123504445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).