(1,6-dimethylcyclohexa-2,4-dien-1-yl) decanoate

C18H30O2 — CID 141493898

IUPAC(1,6-dimethylcyclohexa-2,4-dien-1-yl) decanoate
SMILESCCCCCCCCCC(=O)OC1(C)C=CC=CC1C
InChIInChI=1S/C18H30O2/c1-4-5-6-7-8-9-10-14-17(19)20-18(3)15-12-11-13-16(18)2/h11-13,15-16H,4-10,14H2,1-3H3
InChIKeyNVVZVFIFBDUTAG-UHFFFAOYSA-N
MW278.44 g/mol
LogP5.19
Rot. Bonds9

About (1,6-dimethylcyclohexa-2,4-dien-1-yl) decanoate

(1,6-dimethylcyclohexa-2,4-dien-1-yl) decanoate (PubChem CID 141493898) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (1,6-dimethylcyclohexa-2,4-dien-1-yl) decanoate.

Molecular Properties

Compound Name(1,6-dimethylcyclohexa-2,4-dien-1-yl) decanoate
PubChem CID141493898
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(1,6-dimethylcyclohexa-2,4-dien-1-yl) decanoate
SMILESCCCCCCCCCC(=O)OC1(C)C=CC=CC1C
InChIInChI=1S/C18H30O2/c1-4-5-6-7-8-9-10-14-17(19)20-18(3)15-12-11-13-16(18)2/h11-13,15-16H,4-10,14H2,1-3H3
InChIKeyNVVZVFIFBDUTAG-UHFFFAOYSA-N
XLogP5.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-1,3-dioxan-2-yl) nonanoate
CID 177076090
1-[(1R,2R)-2-methylcyclopropyl]dodecan-1-one
CID 134964567
(1-methyl-4-propan-2-ylcyclohexyl) hexanoate
CID 175603436
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
heptadecanoyl heptadecaneperoxoate
CID 53438513
henicosanoyl docosanoate
CID 175302110
heptanoyl octaneperoxoate
CID 142686679
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
octanoyl tridecaneperoxoate
CID 141014591
(4-amino-1-bicyclo[2.2.2]octanyl) nonanoate
CID 175429769

Frequently Asked Questions

What is the IUPAC name of (1,6-dimethylcyclohexa-2,4-dien-1-yl) decanoate?
The IUPAC name of (1,6-dimethylcyclohexa-2,4-dien-1-yl) decanoate (CID 141493898) is (1,6-dimethylcyclohexa-2,4-dien-1-yl) decanoate.
What is the SMILES notation for (1,6-dimethylcyclohexa-2,4-dien-1-yl) decanoate?
The canonical SMILES for (1,6-dimethylcyclohexa-2,4-dien-1-yl) decanoate is CCCCCCCCCC(=O)OC1(C)C=CC=CC1C.
What is the InChIKey of (1,6-dimethylcyclohexa-2,4-dien-1-yl) decanoate?
The InChIKey is NVVZVFIFBDUTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-4-5-6-7-8-9-10-14-17(19)20-18(3)15-12-11-13-16(18)2/h11-13,15-16H,4-10,14H2,1-3H3.
What are the key properties of (1,6-dimethylcyclohexa-2,4-dien-1-yl) decanoate?
(1,6-dimethylcyclohexa-2,4-dien-1-yl) decanoate has a molecular weight of 278.44 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,6-dimethylcyclohexa-2,4-dien-1-yl) decanoate is sourced from PubChem (CID 141493898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).