(1,3-dibutylcyclohexa-2,4-dien-1-yl)methanol;2-octadecanoyloxyethyl octadecanoate

C53H100O5 — CID 159746563

IUPAC(1,3-dibutylcyclohexa-2,4-dien-1-yl)methanol;2-octadecanoyloxyethyl octadecanoate
SMILESCCCCC1=CC(CO)(CCCC)CC=C1.CCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H74O4.C15H26O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(39)41-35-36-42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-8-14-9-7-11-15(12-14,13-16)10-6-4-2/h3-36H2,1-2H3;7,9,12,16H,3-6,8,10-11,13H2,1-2H3
InChIKeyNDCLYDNSDFXBQE-UHFFFAOYSA-N
MW817.38 g/mol
LogP16.83
Rot. Bonds42

About (1,3-dibutylcyclohexa-2,4-dien-1-yl)methanol;2-octadecanoyloxyethyl octadecanoate

(1,3-dibutylcyclohexa-2,4-dien-1-yl)methanol;2-octadecanoyloxyethyl octadecanoate (PubChem CID 159746563) has the molecular formula C53H100O5 and a molecular weight of 817.38 g/mol. Its IUPAC name is (1,3-dibutylcyclohexa-2,4-dien-1-yl)methanol;2-octadecanoyloxyethyl octadecanoate.

Molecular Properties

Compound Name(1,3-dibutylcyclohexa-2,4-dien-1-yl)methanol;2-octadecanoyloxyethyl octadecanoate
PubChem CID159746563
Molecular FormulaC53H100O5
Molecular Weight817.38 g/mol
Exact Mass816.76
IUPAC Name(1,3-dibutylcyclohexa-2,4-dien-1-yl)methanol;2-octadecanoyloxyethyl octadecanoate
SMILESCCCCC1=CC(CO)(CCCC)CC=C1.CCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H74O4.C15H26O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(39)41-35-36-42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-8-14-9-7-11-15(12-14,13-16)10-6-4-2/h3-36H2,1-2H3;7,9,12,16H,3-6,8,10-11,13H2,1-2H3
InChIKeyNDCLYDNSDFXBQE-UHFFFAOYSA-N
XLogP16.83
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds42
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.38
LogP ≤ 516.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
sodium;2-dodecanoyloxyethyl octadecanoate;hydride
CID 174887882
2-(2-dotriacontanoyloxyethoxy)ethyl dotriacontanoate
CID 102240305
2-[2-(2-decanoyloxyethoxy)ethoxy]ethyl decanoate
CID 7787
2-[2-[2-(2-pentadecanoyloxyethoxy)ethoxy]ethoxy]ethyl pentadecanoate
CID 54361642
2-methoxyethyl octanoate
CID 14009347
2-(2-heptadecanoyloxyethoxy)ethyl heptadecanoate
CID 102240292
hexadecyl nonanoate
CID 23372338
1-O-pentyl 6-O-tetradecyl hexanedioate
CID 91713904
dodecyl octatriacontanoate
CID 168953404

Frequently Asked Questions

What is the IUPAC name of (1,3-dibutylcyclohexa-2,4-dien-1-yl)methanol;2-octadecanoyloxyethyl octadecanoate?
The IUPAC name of (1,3-dibutylcyclohexa-2,4-dien-1-yl)methanol;2-octadecanoyloxyethyl octadecanoate (CID 159746563) is (1,3-dibutylcyclohexa-2,4-dien-1-yl)methanol;2-octadecanoyloxyethyl octadecanoate.
What is the SMILES notation for (1,3-dibutylcyclohexa-2,4-dien-1-yl)methanol;2-octadecanoyloxyethyl octadecanoate?
The canonical SMILES for (1,3-dibutylcyclohexa-2,4-dien-1-yl)methanol;2-octadecanoyloxyethyl octadecanoate is CCCCC1=CC(CO)(CCCC)CC=C1.CCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of (1,3-dibutylcyclohexa-2,4-dien-1-yl)methanol;2-octadecanoyloxyethyl octadecanoate?
The InChIKey is NDCLYDNSDFXBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O4.C15H26O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(39)41-35-36-42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-8-14-9-7-11-15(12-14,13-16)10-6-4-2/h3-36H2,1-2H3;7,9,12,16H,3-6,8,10-11,13H2,1-2H3.
What are the key properties of (1,3-dibutylcyclohexa-2,4-dien-1-yl)methanol;2-octadecanoyloxyethyl octadecanoate?
(1,3-dibutylcyclohexa-2,4-dien-1-yl)methanol;2-octadecanoyloxyethyl octadecanoate has a molecular weight of 817.38 g/mol, XLogP of 16.83, 42 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dibutylcyclohexa-2,4-dien-1-yl)methanol;2-octadecanoyloxyethyl octadecanoate is sourced from PubChem (CID 159746563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).