(2R)-2-[(3R)-hex-1-en-3-yl]-2-methylheptanal

C14H26O — CID 101243076

IUPAC(2R)-2-[(3R)-hex-1-en-3-yl]-2-methylheptanal
SMILESC=C[C@@H](CCC)[C@](C)(C=O)CCCCC
InChIInChI=1S/C14H26O/c1-5-8-9-11-14(4,12-15)13(7-3)10-6-2/h7,12-13H,3,5-6,8-11H2,1-2,4H3/t13-,14-/m0/s1
InChIKeyNFPBNNCAFOTBTP-KBPBESRZSA-N
MW210.36 g/mol
LogP4.37
Rot. Bonds9

About (2R)-2-[(3R)-hex-1-en-3-yl]-2-methylheptanal

(2R)-2-[(3R)-hex-1-en-3-yl]-2-methylheptanal (PubChem CID 101243076) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is (2R)-2-[(3R)-hex-1-en-3-yl]-2-methylheptanal.

Molecular Properties

Compound Name(2R)-2-[(3R)-hex-1-en-3-yl]-2-methylheptanal
PubChem CID101243076
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name(2R)-2-[(3R)-hex-1-en-3-yl]-2-methylheptanal
SMILESC=C[C@@H](CCC)[C@](C)(C=O)CCCCC
InChIInChI=1S/C14H26O/c1-5-8-9-11-14(4,12-15)13(7-3)10-6-2/h7,12-13H,3,5-6,8-11H2,1-2,4H3/t13-,14-/m0/s1
InChIKeyNFPBNNCAFOTBTP-KBPBESRZSA-N
XLogP4.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

11-decyl-12-ethenyl-11-propyldocosane
CID 150010749
4,4-dimethyltricos-1-en-3-amine
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2-hydroxy-2-methylundecanal
CID 66038378
2-methyl-2-sulfanyldecanal
CID 154228508
2-amino-2-methylundecanal
CID 175716419
4,4-dimethylhenicos-1-en-3-amine;hydrobromide
CID 175140594
4,4-dimethylnonadec-1-en-3-amine;hydrochloride
CID 174996195
7-bromo-2,7-dimethyl-2-pentyldecanal
CID 90182766
4,4-dimethylpentadec-1-en-3-amine;hydrochloride
CID 175151339
(3S)-3-ethyl-2,2-dimethylpent-4-enal
CID 101372299
ethane;3-methyl-3-propan-2-ylhept-1-ene
CID 162730739

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R)-hex-1-en-3-yl]-2-methylheptanal?
The IUPAC name of (2R)-2-[(3R)-hex-1-en-3-yl]-2-methylheptanal (CID 101243076) is (2R)-2-[(3R)-hex-1-en-3-yl]-2-methylheptanal.
What is the SMILES notation for (2R)-2-[(3R)-hex-1-en-3-yl]-2-methylheptanal?
The canonical SMILES for (2R)-2-[(3R)-hex-1-en-3-yl]-2-methylheptanal is C=C[C@@H](CCC)[C@](C)(C=O)CCCCC.
What is the InChIKey of (2R)-2-[(3R)-hex-1-en-3-yl]-2-methylheptanal?
The InChIKey is NFPBNNCAFOTBTP-KBPBESRZSA-N. The full InChI is InChI=1S/C14H26O/c1-5-8-9-11-14(4,12-15)13(7-3)10-6-2/h7,12-13H,3,5-6,8-11H2,1-2,4H3/t13-,14-/m0/s1.
What are the key properties of (2R)-2-[(3R)-hex-1-en-3-yl]-2-methylheptanal?
(2R)-2-[(3R)-hex-1-en-3-yl]-2-methylheptanal has a molecular weight of 210.36 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R)-hex-1-en-3-yl]-2-methylheptanal is sourced from PubChem (CID 101243076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).